N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide

C12H11N3O3S — CID 54937492

IUPACN-[4-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(C#CCO)cc1)c1cn[nH]c1
InChIInChI=1S/C12H11N3O3S/c16-7-1-2-10-3-5-11(6-4-10)15-19(17,18)12-8-13-14-9-12/h3-6,8-9,15-16H,7H2,(H,13,14)
InChIKeyWCECEJCTBAOFFL-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.55
Rot. Bonds3

About N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide

N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide (PubChem CID 54937492) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide
PubChem CID54937492
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC NameN-[4-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(C#CCO)cc1)c1cn[nH]c1
InChIInChI=1S/C12H11N3O3S/c16-7-1-2-10-3-5-11(6-4-10)15-19(17,18)12-8-13-14-9-12/h3-6,8-9,15-16H,7H2,(H,13,14)
InChIKeyWCECEJCTBAOFFL-UHFFFAOYSA-N
XLogP0.55
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide (CID 54937492) is N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide is O=S(=O)(Nc1ccc(C#CCO)cc1)c1cn[nH]c1.
What is the InChIKey of N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide?
The InChIKey is WCECEJCTBAOFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c16-7-1-2-10-3-5-11(6-4-10)15-19(17,18)12-8-13-14-9-12/h3-6,8-9,15-16H,7H2,(H,13,14).
What are the key properties of N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide?
N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide has a molecular weight of 277.31 g/mol, XLogP of 0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 54937492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).