N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide

C18H19N3O3S — CID 1099011

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C18H19N3O3S/c1-13-9-11-16(12-10-13)25(23,24)19-17-14(2)20(3)21(18(17)22)15-7-5-4-6-8-15/h4-12,19H,1-3H3
InChIKeyNNMNPMAXQJPMDB-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.59
Rot. Bonds4

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide (PubChem CID 1099011) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide
PubChem CID1099011
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C18H19N3O3S/c1-13-9-11-16(12-10-13)25(23,24)19-17-14(2)20(3)21(18(17)22)15-7-5-4-6-8-15/h4-12,19H,1-3H3
InChIKeyNNMNPMAXQJPMDB-UHFFFAOYSA-N
XLogP2.59
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide (CID 1099011) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide?
The InChIKey is NNMNPMAXQJPMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-13-9-11-16(12-10-13)25(23,24)19-17-14(2)20(3)21(18(17)22)15-7-5-4-6-8-15/h4-12,19H,1-3H3.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide has a molecular weight of 357.44 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 1099011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).