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

C21H17F3N6O2 — CID 10789306

IUPAC5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nn1CC(F)(F)F
InChIInChI=1S/C21H17F3N6O2/c1-12-18(20(31)32)17(27-30(12)11-21(22,23)24)10-13-6-8-14(9-7-13)15-4-2-3-5-16(15)19-25-28-29-26-19/h2-9H,10-11H2,1H3,(H,31,32)(H,25,26,28,29)
InChIKeyQLTRRCNGDSAUJG-UHFFFAOYSA-N
MW442.40 g/mol
LogP3.89
Rot. Bonds6

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

5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid (PubChem CID 10789306) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
PubChem CID10789306
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC Name5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nn1CC(F)(F)F
InChIInChI=1S/C21H17F3N6O2/c1-12-18(20(31)32)17(27-30(12)11-21(22,23)24)10-13-6-8-14(9-7-13)15-4-2-3-5-16(15)19-25-28-29-26-19/h2-9H,10-11H2,1H3,(H,31,32)(H,25,26,28,29)
InChIKeyQLTRRCNGDSAUJG-UHFFFAOYSA-N
XLogP3.89
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
CID 10670846
3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid
CID 151442059
methyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate
CID 10622529
1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10623164
2-ethyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylic acid
CID 67756605
6-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid
CID 19814451
2,5,6-trimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyridine-3-carboxylic acid;hydrochloride
CID 67909695
2,6-dimethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxylic acid
CID 14950487
N-butyl-1-(2,2-dimethylpropyl)-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 67917661
5-[2-[4-[[5-(1,1-difluoropropyl)-2-hexyl-1,2,4-triazol-3-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 19750068
4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carboxylic acid
CID 68573291
(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 10315945

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid (CID 10789306) is 5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid is Cc1c(C(=O)O)c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nn1CC(F)(F)F.
What is the InChIKey of 5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The InChIKey is QLTRRCNGDSAUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c1-12-18(20(31)32)17(27-30(12)11-21(22,23)24)10-13-6-8-14(9-7-13)15-4-2-3-5-16(15)19-25-28-29-26-19/h2-9H,10-11H2,1H3,(H,31,32)(H,25,26,28,29).
What are the key properties of 5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid has a molecular weight of 442.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 10789306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).