4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid

C21H16F3N5O2 — CID 153436189

IUPAC4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
SMILESCCc1cnn(-c2ccc(-n3cc(-c4ccc(C(=O)O)cc4)nn3)cc2)c1C(F)(F)F
InChIInChI=1S/C21H16F3N5O2/c1-2-13-11-25-29(19(13)21(22,23)24)17-9-7-16(8-10-17)28-12-18(26-27-28)14-3-5-15(6-4-14)20(30)31/h3-12H,2H2,1H3,(H,30,31)
InChIKeySFMKDUYVMJSOBQ-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.40
Rot. Bonds5

About 4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid

4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid (PubChem CID 153436189) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
PubChem CID153436189
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
SMILESCCc1cnn(-c2ccc(-n3cc(-c4ccc(C(=O)O)cc4)nn3)cc2)c1C(F)(F)F
InChIInChI=1S/C21H16F3N5O2/c1-2-13-11-25-29(19(13)21(22,23)24)17-9-7-16(8-10-17)28-12-18(26-27-28)14-3-5-15(6-4-14)20(30)31/h3-12H,2H2,1H3,(H,30,31)
InChIKeySFMKDUYVMJSOBQ-UHFFFAOYSA-N
XLogP4.40
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4'-carbamoyl-5-{4-[4-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}-[1,1'-biphenyl]-3-carboxylic acid
CID 134611896
4-[5-[1-(2,2,2-Trifluoroethyl)-5-isopropyl-1H-pyrazole-3-yl]-2-pyrrolyl]benzoic acid
CID 135779229
3-[4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic Acid
CID 1486675
3-[1-[4-[4-Ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid
CID 132211892
3-(4-Carbamoylphenyl)-5-[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]benzoic acid
CID 139406866
3-[4-(3-Aminoprop-1-ynyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585347
3-(4-Acetamidophenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585400
3-[4-(3-Aminopropyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585439
3-[4-(2-Amino-2-oxoethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585459
3-[4-(2H-tetrazol-5-yl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585522
3-[4-(3-Aminopropylcarbamoyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585567
3-(4-Carboxyphenyl)-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
CID 164585624

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid (CID 153436189) is 4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid is CCc1cnn(-c2ccc(-n3cc(-c4ccc(C(=O)O)cc4)nn3)cc2)c1C(F)(F)F.
What is the InChIKey of 4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid?
The InChIKey is SFMKDUYVMJSOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c1-2-13-11-25-29(19(13)21(22,23)24)17-9-7-16(8-10-17)28-12-18(26-27-28)14-3-5-15(6-4-14)20(30)31/h3-12H,2H2,1H3,(H,30,31).
What are the key properties of 4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid?
4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid has a molecular weight of 427.39 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[4-ethyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 153436189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).