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

C29H29N7O2 — CID 139665749

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

1-(2-phenylethyl)-3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylic acid (PubChem CID 139665749) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2-phenylethyl)-3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylic acid
• PubChem CID: 139665749
• Molecular Formula: C29H29N7O2
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.24
• IUPAC Name: 1-(2-phenylethyl)-3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylic acid
• SMILES: CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nn(CCc2ccccc2)cc1C(=O)O
• InChI: InChI=1S/C29H29N7O2/c1-2-17-35(28-26(29(37)38)20-36(32-28)18-16-21-8-4-3-5-9-21)19-22-12-14-23(15-13-22)24-10-6-7-11-25(24)27-30-33-34-31-27/h3-15,20H,2,16-19H2,1H3,(H,37,38)(H,30,31,33,34)
• InChIKey: RRBHEHOCICTVCV-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 112.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(2-phenylethyl)-3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylic acid (CID 139665749) is 1-(2-phenylethyl)-3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-(2-phenylethyl)-3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylic acid is CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1nn(CCc2ccccc2)cc1C(=O)O.

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

The InChIKey is RRBHEHOCICTVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-2-17-35(28-26(29(37)38)20-36(32-28)18-16-21-8-4-3-5-9-21)19-22-12-14-23(15-13-22)24-10-6-7-11-25(24)27-30-33-34-31-27/h3-15,20H,2,16-19H2,1H3,(H,37,38)(H,30,31,33,34).

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

1-(2-phenylethyl)-3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylic acid has a molecular weight of 507.60 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-phenylethyl)-3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 139665749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).