5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid

C31H34N6O3 — CID 126754466

About 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid

5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid (PubChem CID 126754466) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid
• PubChem CID: 126754466
• Molecular Formula: C31H34N6O3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.27
• IUPAC Name: 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid
• SMILES: CCCC1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3c3cn(C)nn3)c2)c1
• InChI: InChI=1S/C31H34N6O3/c1-3-8-23-12-4-5-14-36(23)30(38)22-11-6-9-20(15-22)21-10-7-13-24(16-21)37-29(27(18-32-37)31(39)40)26-17-25(26)28-19-35(2)34-33-28/h6-7,9-11,13,15-16,18-19,23,25-26H,3-5,8,12,14,17H2,1-2H3,(H,39,40)
• InChIKey: ZESJVQYWCZXRPG-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 106.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid?

The IUPAC name of 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid (CID 126754466) is 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid is CCCC1CCCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3c3cn(C)nn3)c2)c1.

What is the InChIKey of 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid?

The InChIKey is ZESJVQYWCZXRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-3-8-23-12-4-5-14-36(23)30(38)22-11-6-9-20(15-22)21-10-7-13-24(16-21)37-29(27(18-32-37)31(39)40)26-17-25(26)28-19-35(2)34-33-28/h6-7,9-11,13,15-16,18-19,23,25-26H,3-5,8,12,14,17H2,1-2H3,(H,39,40).

What are the key properties of 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid?

5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 538.65 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-methyltriazol-4-yl)cyclopropyl]-1-[3-[3-(2-propylpiperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 126754466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).