3-[4-(1H-pyrazol-5-ylsulfonylamino)phenyl]butanoic acid

C13H15N3O4S — CID 102690958

IUPAC3-[4-(1H-pyrazol-5-ylsulfonylamino)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NS(=O)(=O)c2ccn[nH]2)cc1
InChIInChI=1S/C13H15N3O4S/c1-9(8-13(17)18)10-2-4-11(5-3-10)16-21(19,20)12-6-7-14-15-12/h2-7,9,16H,8H2,1H3,(H,14,15)(H,17,18)
InChIKeyNLVYPTMJHPVPHQ-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.79
Rot. Bonds6

About 3-[4-(1H-pyrazol-5-ylsulfonylamino)phenyl]butanoic acid

3-[4-(1H-pyrazol-5-ylsulfonylamino)phenyl]butanoic acid (PubChem CID 102690958) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-[4-(1H-pyrazol-5-ylsulfonylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-(1H-pyrazol-5-ylsulfonylamino)phenyl]butanoic acid
PubChem CID102690958
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name3-[4-(1H-pyrazol-5-ylsulfonylamino)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(NS(=O)(=O)c2ccn[nH]2)cc1
InChIInChI=1S/C13H15N3O4S/c1-9(8-13(17)18)10-2-4-11(5-3-10)16-21(19,20)12-6-7-14-15-12/h2-7,9,16H,8H2,1H3,(H,14,15)(H,17,18)
InChIKeyNLVYPTMJHPVPHQ-UHFFFAOYSA-N
XLogP1.79
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(methylamino)phenyl]-1H-pyrazole-5-sulfonamide
CID 102693540
N-(4-ethylsulfonylphenyl)-1H-pyrazole-5-sulfonamide
CID 102692588
N-(4-tert-butylphenyl)-1H-pyrazole-5-sulfonamide
CID 102691460
3-phenyl-3-(1H-pyrazol-5-ylsulfonylamino)propanoic acid
CID 102690630
3-[4-(cyclopropylsulfonylamino)phenyl]butanoic acid
CID 113420004
4-methyl-5-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid
CID 102690942
N-[4-(2-methoxyethoxy)phenyl]-1H-pyrazole-5-sulfonamide
CID 102692703
3-[4-(1-cyanoethylsulfonylamino)phenyl]butanoic acid
CID 104501871
N-[(2R)-2-hydroxypropyl]-1H-pyrazole-5-sulfonamide
CID 102693499
3-(1H-pyrazol-5-ylsulfonylamino)butanamide
CID 102693407
2-(1H-pyrazol-5-ylsulfonylamino)acetic acid
CID 102690627
2-methyl-N-[3-(1H-pyrazol-5-ylsulfonylamino)phenyl]propanamide
CID 102692658

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-pyrazol-5-ylsulfonylamino)phenyl]butanoic acid?
The IUPAC name of 3-[4-(1H-pyrazol-5-ylsulfonylamino)phenyl]butanoic acid (CID 102690958) is 3-[4-(1H-pyrazol-5-ylsulfonylamino)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-(1H-pyrazol-5-ylsulfonylamino)phenyl]butanoic acid?
The canonical SMILES for 3-[4-(1H-pyrazol-5-ylsulfonylamino)phenyl]butanoic acid is CC(CC(=O)O)c1ccc(NS(=O)(=O)c2ccn[nH]2)cc1.
What is the InChIKey of 3-[4-(1H-pyrazol-5-ylsulfonylamino)phenyl]butanoic acid?
The InChIKey is NLVYPTMJHPVPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-9(8-13(17)18)10-2-4-11(5-3-10)16-21(19,20)12-6-7-14-15-12/h2-7,9,16H,8H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 3-[4-(1H-pyrazol-5-ylsulfonylamino)phenyl]butanoic acid?
3-[4-(1H-pyrazol-5-ylsulfonylamino)phenyl]butanoic acid has a molecular weight of 309.35 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-pyrazol-5-ylsulfonylamino)phenyl]butanoic acid is sourced from PubChem (CID 102690958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).