(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine

C27H33N3O — CID 40780371

About (1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine

(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine (PubChem CID 40780371) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is (1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine.

Molecular Properties

• Compound Name: (1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine
• PubChem CID: 40780371
• Molecular Formula: C27H33N3O
• Molecular Weight: 415.58 g/mol
• Exact Mass: 415.26
• IUPAC Name: (1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine
• SMILES: COc1ccc(CN[C@@H]2C=C[C@@H](c3c(C)nn(-c4ccc(C(C)C)cc4)c3C)C2)cc1
• InChI: InChI=1S/C27H33N3O/c1-18(2)22-9-12-25(13-10-22)30-20(4)27(19(3)29-30)23-8-11-24(16-23)28-17-21-6-14-26(31-5)15-7-21/h6-15,18,23-24,28H,16-17H2,1-5H3/t23-,24-/m1/s1
• InChIKey: OZONYCAYOJCXLP-DNQXCXABSA-N
• XLogP: 5.82
• TPSA: 39.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.58
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine?

The IUPAC name of (1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine (CID 40780371) is (1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine.

What is the SMILES notation for (1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine?

The canonical SMILES for (1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine is COc1ccc(CN[C@@H]2C=C[C@@H](c3c(C)nn(-c4ccc(C(C)C)cc4)c3C)C2)cc1.

What is the InChIKey of (1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine?

The InChIKey is OZONYCAYOJCXLP-DNQXCXABSA-N. The full InChI is InChI=1S/C27H33N3O/c1-18(2)22-9-12-25(13-10-22)30-20(4)27(19(3)29-30)23-8-11-24(16-23)28-17-21-6-14-26(31-5)15-7-21/h6-15,18,23-24,28H,16-17H2,1-5H3/t23-,24-/m1/s1.

What are the key properties of (1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine?

(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine has a molecular weight of 415.58 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine is sourced from PubChem (CID 40780371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).