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

C20H15F3N6O2 — CID 151442059

IUPAC3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nn1CC(F)(F)F
InChIInChI=1S/C20H15F3N6O2/c21-20(22,23)11-29-17(19(30)31)10-14(26-29)9-12-5-7-13(8-6-12)15-3-1-2-4-16(15)18-24-27-28-25-18/h1-8,10H,9,11H2,(H,30,31)(H,24,25,27,28)
InChIKeyPESNARKRRSHXKF-UHFFFAOYSA-N
MW428.37 g/mol
LogP3.58
Rot. Bonds6

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

3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid (PubChem CID 151442059) has the molecular formula C20H15F3N6O2 and a molecular weight of 428.37 g/mol. Its IUPAC name is 3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid
PubChem CID151442059
Molecular FormulaC20H15F3N6O2
Molecular Weight428.37 g/mol
Exact Mass428.12
IUPAC Name3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nn1CC(F)(F)F
InChIInChI=1S/C20H15F3N6O2/c21-20(22,23)11-29-17(19(30)31)10-14(26-29)9-12-5-7-13(8-6-12)15-3-1-2-4-16(15)18-24-27-28-25-18/h1-8,10H,9,11H2,(H,30,31)(H,24,25,27,28)
InChIKeyPESNARKRRSHXKF-UHFFFAOYSA-N
XLogP3.58
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
CID 10789306
3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
CID 10670846
2-ethyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylic acid
CID 67756605
1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10623164
(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 10315945
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10834137
1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,2-a]pyridazine-5-carboxylic acid
CID 67839838
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
1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 67921146
3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-thiazole-5-carboxylic acid
CID 67869168
N-[5-ethyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-2-yl]-1,1,1-trifluoromethanesulfonamide
CID 19976008

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid (CID 151442059) is 3-[[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-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid is O=C(O)c1cc(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)nn1CC(F)(F)F.
What is the InChIKey of 3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid?
The InChIKey is PESNARKRRSHXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2/c21-20(22,23)11-29-17(19(30)31)10-14(26-29)9-12-5-7-13(8-6-12)15-3-1-2-4-16(15)18-24-27-28-25-18/h1-8,10H,9,11H2,(H,30,31)(H,24,25,27,28).
What are the key properties of 3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid?
3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid has a molecular weight of 428.37 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 151442059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).