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

C24H23F3N6O2 — CID 14971714

IUPAC3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid
SMILESCCCCc1nn(CC(F)(F)F)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H23F3N6O2/c1-2-3-8-20-19(21(23(34)35)33(30-20)14-24(25,26)27)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-28-31-32-29-22/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,34,35)(H,28,29,31,32)
InChIKeyHNVFKNSAAWSQJP-UHFFFAOYSA-N
MW484.48 g/mol
LogP4.92
Rot. Bonds9

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

3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid (PubChem CID 14971714) has the molecular formula C24H23F3N6O2 and a molecular weight of 484.48 g/mol. Its IUPAC name is 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid
PubChem CID14971714
Molecular FormulaC24H23F3N6O2
Molecular Weight484.48 g/mol
Exact Mass484.18
IUPAC Name3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid
SMILESCCCCc1nn(CC(F)(F)F)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H23F3N6O2/c1-2-3-8-20-19(21(23(34)35)33(30-20)14-24(25,26)27)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-28-31-32-29-22/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,34,35)(H,28,29,31,32)
InChIKeyHNVFKNSAAWSQJP-UHFFFAOYSA-N
XLogP4.92
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid (CID 14971714) is 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid is CCCCc1nn(CC(F)(F)F)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid?
The InChIKey is HNVFKNSAAWSQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O2/c1-2-3-8-20-19(21(23(34)35)33(30-20)14-24(25,26)27)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-28-31-32-29-22/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,34,35)(H,28,29,31,32).
What are the key properties of 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid?
3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid has a molecular weight of 484.48 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 14971714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).