5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

C23H29N3O3 — CID 26743403

IUPAC5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC(C)(C)CC(=O)O)C1
InChIInChI=1S/C23H29N3O3/c1-15-22(16(2)26(25-15)19-8-6-5-7-9-19)17-10-11-18(12-17)24-20(27)13-23(3,4)14-21(28)29/h5-11,17-18H,12-14H2,1-4H3,(H,24,27)(H,28,29)/t17-,18-/m1/s1
InChIKeyYAYPFVMGQHXPBU-QZTJIDSGSA-N
MW395.50 g/mol
LogP3.91
Rot. Bonds7

About 5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 26743403) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID26743403
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC(C)(C)CC(=O)O)C1
InChIInChI=1S/C23H29N3O3/c1-15-22(16(2)26(25-15)19-8-6-5-7-9-19)17-10-11-18(12-17)24-20(27)13-23(3,4)14-21(28)29/h5-11,17-18H,12-14H2,1-4H3,(H,24,27)(H,28,29)/t17-,18-/m1/s1
InChIKeyYAYPFVMGQHXPBU-QZTJIDSGSA-N
XLogP3.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic 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 5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 26743403) is 5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CC(C)(C)CC(=O)O)C1.
What is the InChIKey of 5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is YAYPFVMGQHXPBU-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-15-22(16(2)26(25-15)19-8-6-5-7-9-19)17-10-11-18(12-17)24-20(27)13-23(3,4)14-21(28)29/h5-11,17-18H,12-14H2,1-4H3,(H,24,27)(H,28,29)/t17-,18-/m1/s1.
What are the key properties of 5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 395.50 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,4S)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 26743403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).