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

C22H22N6O2 — CID 10763626

IUPAC1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCCCCn1ncc(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H22N6O2/c1-2-3-12-28-20(19(14-23-28)22(29)30)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)21-24-26-27-25-21/h4-11,14H,2-3,12-13H2,1H3,(H,29,30)(H,24,25,26,27)
InChIKeyZHBCRQGORJHDDO-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.82
Rot. Bonds8

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

1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 10763626) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
PubChem CID10763626
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCCCCn1ncc(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H22N6O2/c1-2-3-12-28-20(19(14-23-28)22(29)30)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)21-24-26-27-25-21/h4-11,14H,2-3,12-13H2,1H3,(H,29,30)(H,24,25,26,27)
InChIKeyZHBCRQGORJHDDO-UHFFFAOYSA-N
XLogP3.82
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid (CID 10763626) is 1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid is CCCCn1ncc(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is ZHBCRQGORJHDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-2-3-12-28-20(19(14-23-28)22(29)30)13-15-8-10-16(11-9-15)17-6-4-5-7-18(17)21-24-26-27-25-21/h4-11,14H,2-3,12-13H2,1H3,(H,29,30)(H,24,25,26,27).
What are the key properties of 1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 402.46 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 10763626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).