1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid

C27H23ClN6O2 — CID 67921146

About 1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid

1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid (PubChem CID 67921146) has the molecular formula C27H23ClN6O2 and a molecular weight of 498.97 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
• PubChem CID: 67921146
• Molecular Formula: C27H23ClN6O2
• Molecular Weight: 498.97 g/mol
• Exact Mass: 498.16
• IUPAC Name: 1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
• SMILES: CCCc1nn(-c2ccccc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C27H23ClN6O2/c1-2-7-23-21(25(27(35)36)34(31-23)24-11-6-5-10-22(24)28)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)26-29-32-33-30-26/h3-6,8-15H,2,7,16H2,1H3,(H,35,36)(H,29,30,32,33)
• InChIKey: XGINYIOKQTUZBF-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.97
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?

The IUPAC name of 1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid (CID 67921146) is 1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid.

What is the SMILES notation for 1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?

The canonical SMILES for 1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid is CCCc1nn(-c2ccccc2Cl)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?

The InChIKey is XGINYIOKQTUZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O2/c1-2-7-23-21(25(27(35)36)34(31-23)24-11-6-5-10-22(24)28)16-17-12-14-18(15-13-17)19-8-3-4-9-20(19)26-29-32-33-30-26/h3-6,8-15H,2,7,16H2,1H3,(H,35,36)(H,29,30,32,33).

What are the key properties of 1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?

1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid has a molecular weight of 498.97 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 67921146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).