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

C30H30N6O2 — CID 14971716

IUPAC3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
SMILESCCCCc1nn(CCc2ccccc2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H30N6O2/c1-2-3-13-27-26(28(30(37)38)36(33-27)19-18-21-9-5-4-6-10-21)20-22-14-16-23(17-15-22)24-11-7-8-12-25(24)29-31-34-35-32-29/h4-12,14-17H,2-3,13,18-20H2,1H3,(H,37,38)(H,31,32,34,35)
InChIKeyHHQCMWCTGPHEII-UHFFFAOYSA-N
MW506.61 g/mol
LogP5.60
Rot. Bonds11

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

3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid (PubChem CID 14971716) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
PubChem CID14971716
Molecular FormulaC30H30N6O2
Molecular Weight506.61 g/mol
Exact Mass506.24
IUPAC Name3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
SMILESCCCCc1nn(CCc2ccccc2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H30N6O2/c1-2-3-13-27-26(28(30(37)38)36(33-27)19-18-21-9-5-4-6-10-21)20-22-14-16-23(17-15-22)24-11-7-8-12-25(24)29-31-34-35-32-29/h4-12,14-17H,2-3,13,18-20H2,1H3,(H,37,38)(H,31,32,34,35)
InChIKeyHHQCMWCTGPHEII-UHFFFAOYSA-N
XLogP5.60
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-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

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
1-(2,6-Dichlorophenyl)-4-[[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl]-3-propyl-1H-pyrazole-5-carboxylic acid
CID 10369813
5-Butyl-2-(2-chloro-phenyl)-4-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2H-pyrazole-3-carboxylic acid
CID 14971698
3-butyl-1-(2,4-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971702
3-butyl-1-(2,6-dichlorophenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971704
3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 14971706
3-butyl-1-(4-methoxyphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 14971708
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
5-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 14971717
1-[2,4,6-Trichlorophenyl]-3-butyl-4-[[2'-(1H-tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 10325927

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid (CID 14971716) is 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid is CCCCc1nn(CCc2ccccc2)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
The InChIKey is HHQCMWCTGPHEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-2-3-13-27-26(28(30(37)38)36(33-27)19-18-21-9-5-4-6-10-21)20-22-14-16-23(17-15-22)24-11-7-8-12-25(24)29-31-34-35-32-29/h4-12,14-17H,2-3,13,18-20H2,1H3,(H,37,38)(H,31,32,34,35).
What are the key properties of 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid has a molecular weight of 506.61 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(2-phenylethyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 14971716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).