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

C29H28N6O2 — CID 14971715

IUPAC1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
SMILESCCCCc1nn(Cc2ccccc2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H28N6O2/c1-2-3-13-26-25(27(29(36)37)35(32-26)19-21-9-5-4-6-10-21)18-20-14-16-22(17-15-20)23-11-7-8-12-24(23)28-30-33-34-31-28/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,36,37)(H,30,31,33,34)
InChIKeyCHJNTVVKAIMAEW-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.41
Rot. Bonds10

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

1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid (PubChem CID 14971715) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
PubChem CID14971715
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC Name1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
SMILESCCCCc1nn(Cc2ccccc2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H28N6O2/c1-2-3-13-26-25(27(29(36)37)35(32-26)19-21-9-5-4-6-10-21)18-20-14-16-22(17-15-20)23-11-7-8-12-24(23)28-30-33-34-31-28/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,36,37)(H,30,31,33,34)
InChIKeyCHJNTVVKAIMAEW-UHFFFAOYSA-N
XLogP5.41
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid (CID 14971715) is 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid is CCCCc1nn(Cc2ccccc2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
The InChIKey is CHJNTVVKAIMAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-2-3-13-26-25(27(29(36)37)35(32-26)19-21-9-5-4-6-10-21)18-20-14-16-22(17-15-20)23-11-7-8-12-24(23)28-30-33-34-31-28/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,36,37)(H,30,31,33,34).
What are the key properties of 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid has a molecular weight of 492.58 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 14971715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).