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

C13H13N3O3S — CID 62063001

IUPACN-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2cccc(C#CCO)c2)cn1
InChIInChI=1S/C13H13N3O3S/c1-16-10-13(9-14-16)20(18,19)15-12-6-2-4-11(8-12)5-3-7-17/h2,4,6,8-10,15,17H,7H2,1H3
InChIKeyNLHKTBGAACHQKZ-UHFFFAOYSA-N
MW291.33 g/mol
LogP0.56
Rot. Bonds3

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

N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 62063001) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-4-sulfonamide
PubChem CID62063001
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC NameN-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)Nc2cccc(C#CCO)c2)cn1
InChIInChI=1S/C13H13N3O3S/c1-16-10-13(9-14-16)20(18,19)15-12-6-2-4-11(8-12)5-3-7-17/h2,4,6,8-10,15,17H,7H2,1H3
InChIKeyNLHKTBGAACHQKZ-UHFFFAOYSA-N
XLogP0.56
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-4-sulfonamide (CID 62063001) is N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)Nc2cccc(C#CCO)c2)cn1.
What is the InChIKey of N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is NLHKTBGAACHQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-16-10-13(9-14-16)20(18,19)15-12-6-2-4-11(8-12)5-3-7-17/h2,4,6,8-10,15,17H,7H2,1H3.
What are the key properties of N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-4-sulfonamide?
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 291.33 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 62063001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).