4-[[(1S,4S)-4-[1-(4-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid

C21H24ClN3O3 — CID 40780458

IUPAC4-[[(1S,4S)-4-[1-(4-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid
SMILESCc1cc(Cl)ccc1-n1nc(C)c([C@@H]2C=C[C@@H](NC(=O)CCC(=O)O)C2)c1C
InChIInChI=1S/C21H24ClN3O3/c1-12-10-16(22)5-7-18(12)25-14(3)21(13(2)24-25)15-4-6-17(11-15)23-19(26)8-9-20(27)28/h4-7,10,15,17H,8-9,11H2,1-3H3,(H,23,26)(H,27,28)/t15-,17-/m1/s1
InChIKeyHTCCGKFZRUGXDH-NVXWUHKLSA-N
MW401.89 g/mol
LogP3.84
Rot. Bonds6

About 4-[[(1S,4S)-4-[1-(4-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid

4-[[(1S,4S)-4-[1-(4-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid (PubChem CID 40780458) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 4-[[(1S,4S)-4-[1-(4-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1S,4S)-4-[1-(4-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid
PubChem CID40780458
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name4-[[(1S,4S)-4-[1-(4-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid
SMILESCc1cc(Cl)ccc1-n1nc(C)c([C@@H]2C=C[C@@H](NC(=O)CCC(=O)O)C2)c1C
InChIInChI=1S/C21H24ClN3O3/c1-12-10-16(22)5-7-18(12)25-14(3)21(13(2)24-25)15-4-6-17(11-15)23-19(26)8-9-20(27)28/h4-7,10,15,17H,8-9,11H2,1-3H3,(H,23,26)(H,27,28)/t15-,17-/m1/s1
InChIKeyHTCCGKFZRUGXDH-NVXWUHKLSA-N
XLogP3.84
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(1S,4S)-4-[1-(4-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,4S)-4-[1-(4-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1S,4S)-4-[1-(4-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid (CID 40780458) is 4-[[(1S,4S)-4-[1-(4-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1S,4S)-4-[1-(4-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1S,4S)-4-[1-(4-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid is Cc1cc(Cl)ccc1-n1nc(C)c([C@@H]2C=C[C@@H](NC(=O)CCC(=O)O)C2)c1C.
What is the InChIKey of 4-[[(1S,4S)-4-[1-(4-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid?
The InChIKey is HTCCGKFZRUGXDH-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-12-10-16(22)5-7-18(12)25-14(3)21(13(2)24-25)15-4-6-17(11-15)23-19(26)8-9-20(27)28/h4-7,10,15,17H,8-9,11H2,1-3H3,(H,23,26)(H,27,28)/t15-,17-/m1/s1.
What are the key properties of 4-[[(1S,4S)-4-[1-(4-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid?
4-[[(1S,4S)-4-[1-(4-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid has a molecular weight of 401.89 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,4S)-4-[1-(4-chloro-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 40780458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).