(2S)-N-(1-benzylpyrazol-3-yl)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanamide

C22H27N5O3S — CID 67313972

IUPAC(2S)-N-(1-benzylpyrazol-3-yl)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanamide
SMILESCS(=O)(=O)c1cnn([C@@H](CC2CCCC2)C(=O)Nc2ccn(Cc3ccccc3)n2)c1
InChIInChI=1S/C22H27N5O3S/c1-31(29,30)19-14-23-27(16-19)20(13-17-7-5-6-8-17)22(28)24-21-11-12-26(25-21)15-18-9-3-2-4-10-18/h2-4,9-12,14,16-17,20H,5-8,13,15H2,1H3,(H,24,25,28)/t20-/m0/s1
InChIKeyCRAXHWAGYPULSZ-FQEVSTJZSA-N
MW441.56 g/mol
LogP3.29
Rot. Bonds8

About (2S)-N-(1-benzylpyrazol-3-yl)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanamide

(2S)-N-(1-benzylpyrazol-3-yl)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanamide (PubChem CID 67313972) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is (2S)-N-(1-benzylpyrazol-3-yl)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1-benzylpyrazol-3-yl)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanamide
PubChem CID67313972
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name(2S)-N-(1-benzylpyrazol-3-yl)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanamide
SMILESCS(=O)(=O)c1cnn([C@@H](CC2CCCC2)C(=O)Nc2ccn(Cc3ccccc3)n2)c1
InChIInChI=1S/C22H27N5O3S/c1-31(29,30)19-14-23-27(16-19)20(13-17-7-5-6-8-17)22(28)24-21-11-12-26(25-21)15-18-9-3-2-4-10-18/h2-4,9-12,14,16-17,20H,5-8,13,15H2,1H3,(H,24,25,28)/t20-/m0/s1
InChIKeyCRAXHWAGYPULSZ-FQEVSTJZSA-N
XLogP3.29
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(4-methylsulfonylphenyl)methyl]pyrazol-3-yl]propanamide
CID 67191233
(2S)-3-cyclopentyl-N-(1,2-oxazol-3-yl)-2-(4-propan-2-ylsulfonylpyrazol-1-yl)propanamide
CID 67314041
N-(1-benzylpyrazol-3-yl)-2-(4-bromopyrazol-1-yl)propanamide
CID 19286317
2-(3-chloro-4-methylsulfonylphenyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-cyclopentylpropanamide
CID 67188657
(2R)-N-[1-[(3-acetamidophenyl)methyl]pyrazol-3-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide
CID 67188960
(2R)-3-cyclopentyl-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]-2-(3-methylsulfonylphenyl)propanamide
CID 67190211
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 67188862
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[1-[[3-(ethylsulfonylamino)phenyl]methyl]pyrazol-3-yl]propanamide
CID 67190048
2-(4-bromopyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19551410
2-[3-[[3-cyclopentyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]propanoyl]amino]pyrazol-1-yl]acetic acid
CID 67313919
3-(1-benzylpyrazol-3-yl)-1-(1-cyclopropylethyl)-1-methylurea
CID 75493458
(2S)-3-cyclopentyl-N-(1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 67312887

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-benzylpyrazol-3-yl)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanamide?
The IUPAC name of (2S)-N-(1-benzylpyrazol-3-yl)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanamide (CID 67313972) is (2S)-N-(1-benzylpyrazol-3-yl)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(1-benzylpyrazol-3-yl)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-(1-benzylpyrazol-3-yl)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanamide is CS(=O)(=O)c1cnn([C@@H](CC2CCCC2)C(=O)Nc2ccn(Cc3ccccc3)n2)c1.
What is the InChIKey of (2S)-N-(1-benzylpyrazol-3-yl)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanamide?
The InChIKey is CRAXHWAGYPULSZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-31(29,30)19-14-23-27(16-19)20(13-17-7-5-6-8-17)22(28)24-21-11-12-26(25-21)15-18-9-3-2-4-10-18/h2-4,9-12,14,16-17,20H,5-8,13,15H2,1H3,(H,24,25,28)/t20-/m0/s1.
What are the key properties of (2S)-N-(1-benzylpyrazol-3-yl)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanamide?
(2S)-N-(1-benzylpyrazol-3-yl)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanamide has a molecular weight of 441.56 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-benzylpyrazol-3-yl)-3-cyclopentyl-2-(4-methylsulfonylpyrazol-1-yl)propanamide is sourced from PubChem (CID 67313972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).