Name: Name:2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]acetic acid
Brand: Angene
SKU: AG019OC8
Rating: 90 (10 reviews)

2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]acetic acid

CAS No.:

1042725-25-6

Catalog Number:

AG019OC8

Molecular Formula:

C7H10N2O2S

Molecular Weight:

186.2315

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Product Description

Catalog Number:

AG019OC8

Chemical Name:

2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]acetic acid

CAS Number:

1042725-25-6

Molecular Formula:

C7H10N2O2S

Molecular Weight:

186.2315

MDL Number:

MFCD06655902

IUPAC Name:

2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]acetic acid

InChI:

InChI=1S/C7H10N2O2S/c1-4-7(5(2)9-8-4)12-3-6(10)11/h3H2,1-2H3,(H,8,9)(H,10,11)

InChI Key:

WZILZAHTMWGUJV-UHFFFAOYSA-N

SMILES:

OC(=O)CSc1c(C)n[nH]c1C

Properties

Complexity:

177

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

186.046g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

186.229g/mol

Monoisotopic Mass:

186.046g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

91.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.1

Literature

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