1-methyl-N-[(1R)-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-3-phenylpyrazole-5-carboxamide

C21H22N4O4S — CID 138756830

IUPAC1-methyl-N-[(1R)-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-3-phenylpyrazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(C(=O)NS(C)(=O)=O)cc1
InChIInChI=1S/C21H22N4O4S/c1-14(15-9-11-17(12-10-15)20(26)24-30(3,28)29)22-21(27)19-13-18(23-25(19)2)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,22,27)(H,24,26)/t14-/m1/s1
InChIKeyMRQUJSLINQBOAA-CQSZACIVSA-N
MW426.50 g/mol
LogP2.27
Rot. Bonds6

About 1-methyl-N-[(1R)-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-3-phenylpyrazole-5-carboxamide

1-methyl-N-[(1R)-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-3-phenylpyrazole-5-carboxamide (PubChem CID 138756830) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-methyl-N-[(1R)-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-3-phenylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1R)-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-3-phenylpyrazole-5-carboxamide
PubChem CID138756830
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name1-methyl-N-[(1R)-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-3-phenylpyrazole-5-carboxamide
SMILESC[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(C(=O)NS(C)(=O)=O)cc1
InChIInChI=1S/C21H22N4O4S/c1-14(15-9-11-17(12-10-15)20(26)24-30(3,28)29)22-21(27)19-13-18(23-25(19)2)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,22,27)(H,24,26)/t14-/m1/s1
InChIKeyMRQUJSLINQBOAA-CQSZACIVSA-N
XLogP2.27
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1R)-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-3-phenylpyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[(1R)-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-3-phenylpyrazole-5-carboxamide (CID 138756830) is 1-methyl-N-[(1R)-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-3-phenylpyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1R)-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-3-phenylpyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[(1R)-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-3-phenylpyrazole-5-carboxamide is C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(C(=O)NS(C)(=O)=O)cc1.
What is the InChIKey of 1-methyl-N-[(1R)-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-3-phenylpyrazole-5-carboxamide?
The InChIKey is MRQUJSLINQBOAA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-14(15-9-11-17(12-10-15)20(26)24-30(3,28)29)22-21(27)19-13-18(23-25(19)2)16-7-5-4-6-8-16/h4-14H,1-3H3,(H,22,27)(H,24,26)/t14-/m1/s1.
What are the key properties of 1-methyl-N-[(1R)-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-3-phenylpyrazole-5-carboxamide?
1-methyl-N-[(1R)-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-3-phenylpyrazole-5-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1R)-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-3-phenylpyrazole-5-carboxamide is sourced from PubChem (CID 138756830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).