4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide

C17H18N4O3S — CID 86766203

IUPAC4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1CNc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H18N4O3S/c1-12-16(17(22)21(20-12)14-5-3-2-4-6-14)11-19-13-7-9-15(10-8-13)25(18,23)24/h2-10,19-20H,11H2,1H3,(H2,18,23,24)
InChIKeyDNGVGHPGBVVYBV-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.73
Rot. Bonds5

About 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide

4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide (PubChem CID 86766203) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide
PubChem CID86766203
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1CNc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H18N4O3S/c1-12-16(17(22)21(20-12)14-5-3-2-4-6-14)11-19-13-7-9-15(10-8-13)25(18,23)24/h2-10,19-20H,11H2,1H3,(H2,18,23,24)
InChIKeyDNGVGHPGBVVYBV-UHFFFAOYSA-N
XLogP1.73
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide?
The IUPAC name of 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide (CID 86766203) is 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide is Cc1[nH]n(-c2ccccc2)c(=O)c1CNc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide?
The InChIKey is DNGVGHPGBVVYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-12-16(17(22)21(20-12)14-5-3-2-4-6-14)11-19-13-7-9-15(10-8-13)25(18,23)24/h2-10,19-20H,11H2,1H3,(H2,18,23,24).
What are the key properties of 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide?
4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide has a molecular weight of 358.42 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 86766203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).