(3S)-N-[5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C25H28N4O4S — CID 89476767

IUPAC(3S)-N-[5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)CS(=O)(=O)c1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1
InChIInChI=1S/C25H28N4O4S/c1-25(2,3)16-34(32,33)20-11-7-8-17(12-20)21-14-22(27-24(31)18-13-23(30)26-15-18)28-29(21)19-9-5-4-6-10-19/h4-12,14,18H,13,15-16H2,1-3H3,(H,26,30)(H,27,28,31)/t18-/m0/s1
InChIKeyQORYTWCQOHUWGV-SFHVURJKSA-N
MW480.59 g/mol
LogP3.43
Rot. Bonds6

About (3S)-N-[5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 89476767) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is (3S)-N-[5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID89476767
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name(3S)-N-[5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)(C)CS(=O)(=O)c1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1
InChIInChI=1S/C25H28N4O4S/c1-25(2,3)16-34(32,33)20-11-7-8-17(12-20)21-14-22(27-24(31)18-13-23(30)26-15-18)28-29(21)19-9-5-4-6-10-19/h4-12,14,18H,13,15-16H2,1-3H3,(H,26,30)(H,27,28,31)/t18-/m0/s1
InChIKeyQORYTWCQOHUWGV-SFHVURJKSA-N
XLogP3.43
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 89476767) is (3S)-N-[5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is CC(C)(C)CS(=O)(=O)c1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1.
What is the InChIKey of (3S)-N-[5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is QORYTWCQOHUWGV-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-25(2,3)16-34(32,33)20-11-7-8-17(12-20)21-14-22(27-24(31)18-13-23(30)26-15-18)28-29(21)19-9-5-4-6-10-19/h4-12,14,18H,13,15-16H2,1-3H3,(H,26,30)(H,27,28,31)/t18-/m0/s1.
What are the key properties of (3S)-N-[5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-[3-(2,2-dimethylpropylsulfonyl)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 89476767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).