Name: Name:(2E)-3-{5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-4-yl}prop-2-enoic acid
Brand: Angene
SKU: AG01EM2F
Rating: 90 (10 reviews)

(2E)-3-{5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-4-yl}prop-2-enoic acid

CAS No.:

957014-04-9

Catalog Number:

AG01EM2F

Molecular Formula:

C15H15ClN2O2

Molecular Weight:

290.7448

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Product Description

Catalog Number:

AG01EM2F

Chemical Name:

(2E)-3-{5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-1H-pyrazol-4-yl}prop-2-enoic acid

CAS Number:

957014-04-9

Molecular Formula:

C15H15ClN2O2

Molecular Weight:

290.7448

MDL Number:

MFCD05262965

IUPAC Name:

(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid

InChI:

InChI=1S/C15H15ClN2O2/c1-10-3-5-12(6-4-10)9-18-15(16)13(11(2)17-18)7-8-14(19)20/h3-8H,9H2,1-2H3,(H,19,20)/b8-7+

InChI Key:

XBJMZXICJKUGKH-BQYQJAHWSA-N

SMILES:

OC(=O)/C=C/c1c(C)nn(c1Cl)Cc1ccc(cc1)C

Properties

Complexity:

367

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

290.082g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

290.747g/mol

Monoisotopic Mass:

290.082g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

55.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.5

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101