3-[2-methyl-5-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid

C13H13N3O4S — CID 77011648

IUPAC3-[2-methyl-5-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid
SMILESCc1ccc(NS(=O)(=O)c2cn[nH]c2)cc1C=CC(=O)O
InChIInChI=1S/C13H13N3O4S/c1-9-2-4-11(6-10(9)3-5-13(17)18)16-21(19,20)12-7-14-15-8-12/h2-8,16H,1H3,(H,14,15)(H,17,18)
InChIKeyGQRHIJDXJCEXJH-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.62
Rot. Bonds5

About 3-[2-methyl-5-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid

3-[2-methyl-5-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid (PubChem CID 77011648) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-[2-methyl-5-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methyl-5-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid
PubChem CID77011648
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name3-[2-methyl-5-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid
SMILESCc1ccc(NS(=O)(=O)c2cn[nH]c2)cc1C=CC(=O)O
InChIInChI=1S/C13H13N3O4S/c1-9-2-4-11(6-10(9)3-5-13(17)18)16-21(19,20)12-7-14-15-8-12/h2-8,16H,1H3,(H,14,15)(H,17,18)
InChIKeyGQRHIJDXJCEXJH-UHFFFAOYSA-N
XLogP1.62
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-fluoro-4-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 77069486
N-(4-methyl-3-nitrophenyl)-1H-pyrazole-4-sulfonamide
CID 54937260
3-[5-(cyclopropylmethylsulfonylamino)-2-methylphenyl]prop-2-enoic acid
CID 77052514
2-fluoro-4-(1H-pyrazol-4-ylsulfonylamino)benzoic acid
CID 103847505
N-(2-methyl-3H-benzimidazol-5-yl)-1H-pyrazole-4-sulfonamide
CID 61274454
5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 60916897
N-(3,4-difluorophenyl)-1H-pyrazole-4-sulfonamide
CID 60912012
1-methyl-3-[4-(1H-pyrazol-4-ylsulfonylamino)phenyl]urea
CID 47364024
3-methyl-4-(1H-pyrazol-4-ylsulfonylamino)benzoic acid
CID 54937391
N-(3-methylsulfonylphenyl)-1H-pyrazole-4-sulfonamide
CID 47267601
N-(3-bromo-4-methoxyphenyl)-1H-pyrazole-4-sulfonamide
CID 63998008
N-(2-methyl-1,3-benzoxazol-5-yl)-1H-pyrazole-4-sulfonamide
CID 54937098

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methyl-5-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid (CID 77011648) is 3-[2-methyl-5-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methyl-5-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methyl-5-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid is Cc1ccc(NS(=O)(=O)c2cn[nH]c2)cc1C=CC(=O)O.
What is the InChIKey of 3-[2-methyl-5-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid?
The InChIKey is GQRHIJDXJCEXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-9-2-4-11(6-10(9)3-5-13(17)18)16-21(19,20)12-7-14-15-8-12/h2-8,16H,1H3,(H,14,15)(H,17,18).
What are the key properties of 3-[2-methyl-5-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid?
3-[2-methyl-5-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid has a molecular weight of 307.33 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-5-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77011648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).