3-(3,4-dimethylphenyl)-5-[(4-fluorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid

C21H17F4N3O3 — CID 59608744

IUPAC3-(3,4-dimethylphenyl)-5-[(4-fluorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(-c2nn(CC(F)(F)F)c(NC(=O)c3ccc(F)cc3)c2C(=O)O)cc1C
InChIInChI=1S/C21H17F4N3O3/c1-11-3-4-14(9-12(11)2)17-16(20(30)31)18(28(27-17)10-21(23,24)25)26-19(29)13-5-7-15(22)8-6-13/h3-9H,10H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyFRTPMCHTHRVJAG-UHFFFAOYSA-N
MW435.38 g/mol
LogP4.82
Rot. Bonds5

About 3-(3,4-dimethylphenyl)-5-[(4-fluorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid

3-(3,4-dimethylphenyl)-5-[(4-fluorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid (PubChem CID 59608744) has the molecular formula C21H17F4N3O3 and a molecular weight of 435.38 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-5-[(4-fluorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-5-[(4-fluorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
PubChem CID59608744
Molecular FormulaC21H17F4N3O3
Molecular Weight435.38 g/mol
Exact Mass435.12
IUPAC Name3-(3,4-dimethylphenyl)-5-[(4-fluorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(-c2nn(CC(F)(F)F)c(NC(=O)c3ccc(F)cc3)c2C(=O)O)cc1C
InChIInChI=1S/C21H17F4N3O3/c1-11-3-4-14(9-12(11)2)17-16(20(30)31)18(28(27-17)10-21(23,24)25)26-19(29)13-5-7-15(22)8-6-13/h3-9H,10H2,1-2H3,(H,26,29)(H,30,31)
InChIKeyFRTPMCHTHRVJAG-UHFFFAOYSA-N
XLogP4.82
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-5-[(4-fluorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-(3,4-dimethylphenyl)-5-[(4-fluorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid (CID 59608744) is 3-(3,4-dimethylphenyl)-5-[(4-fluorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-5-[(4-fluorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(3,4-dimethylphenyl)-5-[(4-fluorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid is Cc1ccc(-c2nn(CC(F)(F)F)c(NC(=O)c3ccc(F)cc3)c2C(=O)O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-5-[(4-fluorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
The InChIKey is FRTPMCHTHRVJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O3/c1-11-3-4-14(9-12(11)2)17-16(20(30)31)18(28(27-17)10-21(23,24)25)26-19(29)13-5-7-15(22)8-6-13/h3-9H,10H2,1-2H3,(H,26,29)(H,30,31).
What are the key properties of 3-(3,4-dimethylphenyl)-5-[(4-fluorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid?
3-(3,4-dimethylphenyl)-5-[(4-fluorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid has a molecular weight of 435.38 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-5-[(4-fluorobenzoyl)amino]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 59608744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).