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

C12H10FN3O4S — CID 77069486

IUPAC3-[2-fluoro-4-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NS(=O)(=O)c2cn[nH]c2)cc1F
InChIInChI=1S/C12H10FN3O4S/c13-11-5-9(3-1-8(11)2-4-12(17)18)16-21(19,20)10-6-14-15-7-10/h1-7,16H,(H,14,15)(H,17,18)
InChIKeyBLSXNXGOGIUWRQ-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.45
Rot. Bonds5

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

3-[2-fluoro-4-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid (PubChem CID 77069486) has the molecular formula C12H10FN3O4S and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-[2-fluoro-4-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid
PubChem CID77069486
Molecular FormulaC12H10FN3O4S
Molecular Weight311.29 g/mol
Exact Mass311.04
IUPAC Name3-[2-fluoro-4-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(NS(=O)(=O)c2cn[nH]c2)cc1F
InChIInChI=1S/C12H10FN3O4S/c13-11-5-9(3-1-8(11)2-4-12(17)18)16-21(19,20)10-6-14-15-7-10/h1-7,16H,(H,14,15)(H,17,18)
InChIKeyBLSXNXGOGIUWRQ-UHFFFAOYSA-N
XLogP1.45
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.45
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-methyl-5-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 77011648
2-fluoro-4-(1H-pyrazol-4-ylsulfonylamino)benzoic acid
CID 103847505
N-(3,4-difluorophenyl)-1H-pyrazole-4-sulfonamide
CID 60912012
N-(3-bromo-4-fluorophenyl)-1H-pyrazole-4-sulfonamide
CID 115663189
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1H-pyrazole-4-sulfonamide
CID 60933682
5-(1H-pyrazol-4-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 60916897
N-(2-methyl-3H-benzimidazol-5-yl)-1H-pyrazole-4-sulfonamide
CID 61274454
N-(4-amino-3-bromophenyl)-1H-pyrazole-4-sulfonamide
CID 82861812
1-methyl-3-[4-(1H-pyrazol-4-ylsulfonylamino)phenyl]urea
CID 47364024
3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide
CID 54937180
(E)-3-[5-(difluoromethylsulfonylamino)-2-fluorophenyl]prop-2-enoic acid
CID 104781473
N-(3-methylsulfonylphenyl)-1H-pyrazole-4-sulfonamide
CID 47267601

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-4-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid (CID 77069486) is 3-[2-fluoro-4-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-4-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-4-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(NS(=O)(=O)c2cn[nH]c2)cc1F.
What is the InChIKey of 3-[2-fluoro-4-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid?
The InChIKey is BLSXNXGOGIUWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O4S/c13-11-5-9(3-1-8(11)2-4-12(17)18)16-21(19,20)10-6-14-15-7-10/h1-7,16H,(H,14,15)(H,17,18).
What are the key properties of 3-[2-fluoro-4-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid?
3-[2-fluoro-4-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid has a molecular weight of 311.29 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(1H-pyrazol-4-ylsulfonylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77069486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).