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

C28H26N6O2 — CID 10552655

IUPAC3-benzyl-1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCCCn1nc(Cc2ccccc2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H26N6O2/c1-2-16-34-25(26(28(35)36)24(31-34)17-19-8-4-3-5-9-19)18-20-12-14-21(15-13-20)22-10-6-7-11-23(22)27-29-32-33-30-27/h3-15H,2,16-18H2,1H3,(H,35,36)(H,29,30,32,33)
InChIKeyCPVVUAHCXVDNNG-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.02
Rot. Bonds9

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

3-benzyl-1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 10552655) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 3-benzyl-1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
PubChem CID10552655
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name3-benzyl-1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCCCn1nc(Cc2ccccc2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H26N6O2/c1-2-16-34-25(26(28(35)36)24(31-34)17-19-8-4-3-5-9-19)18-20-12-14-21(15-13-20)22-10-6-7-11-23(22)27-29-32-33-30-27/h3-15H,2,16-18H2,1H3,(H,35,36)(H,29,30,32,33)
InChIKeyCPVVUAHCXVDNNG-UHFFFAOYSA-N
XLogP5.02
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid with MolForge

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Related Compounds

(3-iso-propyl-1-propyl-5-((2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl)methyl)-1H-pyrazole-4-carboxylic acid)
CID 9802759
CID 9911332
CID 9911332
5-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
CID 14971714
2-Benzyl-5-butyl-4-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2H-pyrazole-3-carboxylic acid
CID 14971715
3-butyl-1-(2-methylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971705
3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971716
1-benzyl-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971720
1-butyl-3-ethyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 9824008
1-butyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10070511
3-cyclopropyl-1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxamide
CID 10550417
1-ethyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10572343
3-methyl-1-phenyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10574924

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-benzyl-1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid (CID 10552655) is 3-benzyl-1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-benzyl-1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-benzyl-1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid is CCCn1nc(Cc2ccccc2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-benzyl-1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is CPVVUAHCXVDNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-2-16-34-25(26(28(35)36)24(31-34)17-19-8-4-3-5-9-19)18-20-12-14-21(15-13-20)22-10-6-7-11-23(22)27-29-32-33-30-27/h3-15H,2,16-18H2,1H3,(H,35,36)(H,29,30,32,33).
What are the key properties of 3-benzyl-1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
3-benzyl-1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 478.56 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 10552655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).