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

C22H22N6O2 — CID 67833371

IUPAC5-butyl-4-methyl-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazole-3-carboxylic acid
SMILESCCCCc1c(C)c(C(=O)O)nn1-c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H22N6O2/c1-3-4-9-19-14(2)20(22(29)30)25-28(19)16-12-10-15(11-13-16)17-7-5-6-8-18(17)21-23-26-27-24-21/h5-8,10-13H,3-4,9H2,1-2H3,(H,29,30)(H,23,24,26,27)
InChIKeyXXABZJCXALWVER-UHFFFAOYSA-N
MW402.46 g/mol
LogP4.07
Rot. Bonds7

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

5-butyl-4-methyl-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazole-3-carboxylic acid (PubChem CID 67833371) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 5-butyl-4-methyl-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-butyl-4-methyl-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazole-3-carboxylic acid
PubChem CID67833371
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name5-butyl-4-methyl-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazole-3-carboxylic acid
SMILESCCCCc1c(C)c(C(=O)O)nn1-c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C22H22N6O2/c1-3-4-9-19-14(2)20(22(29)30)25-28(19)16-12-10-15(11-13-16)17-7-5-6-8-18(17)21-23-26-27-24-21/h5-8,10-13H,3-4,9H2,1-2H3,(H,29,30)(H,23,24,26,27)
InChIKeyXXABZJCXALWVER-UHFFFAOYSA-N
XLogP4.07
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10623164
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 15355268
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
2-butyl-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine-7-carboxylic acid
CID 24886966
[5-butyl-4-chloro-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-yl]methanol
CID 70684421
3-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propanoic acid
CID 10477858
6-butyl-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridine-3-carboxylic acid
CID 67791580
1-butyl-8-methyl-3-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
CID 54332669
ethyl 3-butyl-1-(2-methylphenyl)-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971680
1-butyl-5-methyl-2-[2-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]imidazole-4-carboxylic acid
CID 142630033
2-[6-butyl-2-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-yl]oxyacetic acid
CID 154323592

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-methyl-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-butyl-4-methyl-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazole-3-carboxylic acid (CID 67833371) is 5-butyl-4-methyl-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-butyl-4-methyl-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-butyl-4-methyl-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazole-3-carboxylic acid is CCCCc1c(C)c(C(=O)O)nn1-c1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-butyl-4-methyl-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is XXABZJCXALWVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-3-4-9-19-14(2)20(22(29)30)25-28(19)16-12-10-15(11-13-16)17-7-5-6-8-18(17)21-23-26-27-24-21/h5-8,10-13H,3-4,9H2,1-2H3,(H,29,30)(H,23,24,26,27).
What are the key properties of 5-butyl-4-methyl-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazole-3-carboxylic acid?
5-butyl-4-methyl-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 402.46 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-methyl-1-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 67833371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).