Name: Name:3-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
Brand: Angene
SKU: AG00DATO
Rating: 90 (10 reviews)

3-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzoic acid

CAS No.:

491831-82-4

Catalog Number:

AG00DATO

Molecular Formula:

C12H11N3O4

Molecular Weight:

261.2334

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Catalog Number:

AG00DATO

Chemical Name:

3-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzoic acid

CAS Number:

491831-82-4

Molecular Formula:

C12H11N3O4

Molecular Weight:

261.2334

MDL Number:

MFCD00849832

IUPAC Name:

3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid

InChI:

InChI=1S/C12H11N3O4/c1-8-5-11(15(18)19)13-14(8)7-9-3-2-4-10(6-9)12(16)17/h2-6H,7H2,1H3,(H,16,17)

InChI Key:

IDBOQHVHOATSKD-UHFFFAOYSA-N

SMILES:

[O-][N+](=O)c1nn(c(c1)C)Cc1cccc(c1)C(=O)O

Complexity:

357

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

261.075g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

261.237g/mol

Monoisotopic Mass:

261.075g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

101A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.9