(3R)-3-acetyl-N-(2-ethylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide

C20H21N3O4S — CID 52506504

IUPAC(3R)-3-acetyl-N-(2-ethylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccccc1NC(=O)C1=NN(c2ccccc2)[C@@H](C(C)=O)C1
InChIInChI=1S/C20H21N3O4S/c1-3-28(26,27)19-12-8-7-11-16(19)21-20(25)17-13-18(14(2)24)23(22-17)15-9-5-4-6-10-15/h4-12,18H,3,13H2,1-2H3,(H,21,25)/t18-/m1/s1
InChIKeyVGNQCEPFVHBGCX-GOSISDBHSA-N
MW399.47 g/mol
LogP2.64
Rot. Bonds6

About (3R)-3-acetyl-N-(2-ethylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide

(3R)-3-acetyl-N-(2-ethylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 52506504) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (3R)-3-acetyl-N-(2-ethylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3R)-3-acetyl-N-(2-ethylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID52506504
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(3R)-3-acetyl-N-(2-ethylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccccc1NC(=O)C1=NN(c2ccccc2)[C@@H](C(C)=O)C1
InChIInChI=1S/C20H21N3O4S/c1-3-28(26,27)19-12-8-7-11-16(19)21-20(25)17-13-18(14(2)24)23(22-17)15-9-5-4-6-10-15/h4-12,18H,3,13H2,1-2H3,(H,21,25)/t18-/m1/s1
InChIKeyVGNQCEPFVHBGCX-GOSISDBHSA-N
XLogP2.64
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetyl-N-(2-ethylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3R)-3-acetyl-N-(2-ethylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide (CID 52506504) is (3R)-3-acetyl-N-(2-ethylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3R)-3-acetyl-N-(2-ethylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3R)-3-acetyl-N-(2-ethylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide is CCS(=O)(=O)c1ccccc1NC(=O)C1=NN(c2ccccc2)[C@@H](C(C)=O)C1.
What is the InChIKey of (3R)-3-acetyl-N-(2-ethylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is VGNQCEPFVHBGCX-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-28(26,27)19-12-8-7-11-16(19)21-20(25)17-13-18(14(2)24)23(22-17)15-9-5-4-6-10-15/h4-12,18H,3,13H2,1-2H3,(H,21,25)/t18-/m1/s1.
What are the key properties of (3R)-3-acetyl-N-(2-ethylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide?
(3R)-3-acetyl-N-(2-ethylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetyl-N-(2-ethylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 52506504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).