2-[2-[[(1S,4R)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid

C21H25N3O3S — CID 163084866

IUPAC2-[2-[[(1S,4R)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1nn(Cc2ccccc2)c(C)c1[C@H]1C=C[C@@H](NC(=O)CSCC(=O)O)C1
InChIInChI=1S/C21H25N3O3S/c1-14-21(15(2)24(23-14)11-16-6-4-3-5-7-16)17-8-9-18(10-17)22-19(25)12-28-13-20(26)27/h3-9,17-18H,10-13H2,1-2H3,(H,22,25)(H,26,27)/t17-,18+/m0/s1
InChIKeyYPMFRPKYQQXEAQ-ZWKOTPCHSA-N
MW399.52 g/mol
LogP2.89
Rot. Bonds8

About 2-[2-[[(1S,4R)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[(1S,4R)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 163084866) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[2-[[(1S,4R)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[(1S,4R)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID163084866
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-[2-[[(1S,4R)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1nn(Cc2ccccc2)c(C)c1[C@H]1C=C[C@@H](NC(=O)CSCC(=O)O)C1
InChIInChI=1S/C21H25N3O3S/c1-14-21(15(2)24(23-14)11-16-6-4-3-5-7-16)17-8-9-18(10-17)22-19(25)12-28-13-20(26)27/h3-9,17-18H,10-13H2,1-2H3,(H,22,25)(H,26,27)/t17-,18+/m0/s1
InChIKeyYPMFRPKYQQXEAQ-ZWKOTPCHSA-N
XLogP2.89
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-N-(furan-2-ylmethyl)cyclopent-2-en-1-amine
CID 163136658
1-benzyl-3-[4-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 74736507
1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 26743431
2-[1-[2-[[(1S,4R)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 162795933
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
N-[(3-chlorophenyl)methyl]-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-amine
CID 74736545
N-benzyl-4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-amine
CID 74735015
(1R,2S,6R,7S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51505726
1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]propan-1-one
CID 97342997
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 19335808
1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-methylpropan-1-one
CID 97343050

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,4R)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[(1S,4R)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid (CID 163084866) is 2-[2-[[(1S,4R)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[(1S,4R)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[(1S,4R)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid is Cc1nn(Cc2ccccc2)c(C)c1[C@H]1C=C[C@@H](NC(=O)CSCC(=O)O)C1.
What is the InChIKey of 2-[2-[[(1S,4R)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is YPMFRPKYQQXEAQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14-21(15(2)24(23-14)11-16-6-4-3-5-7-16)17-8-9-18(10-17)22-19(25)12-28-13-20(26)27/h3-9,17-18H,10-13H2,1-2H3,(H,22,25)(H,26,27)/t17-,18+/m0/s1.
What are the key properties of 2-[2-[[(1S,4R)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[(1S,4R)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 399.52 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S,4R)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 163084866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).