5-[2-chloro-4-(trifluoromethyl)anilino]-1-phenylpyrazole-3-carboxylic acid

C17H11ClF3N3O2 — CID 118392847

IUPAC5-[2-chloro-4-(trifluoromethyl)anilino]-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(Nc2ccc(C(F)(F)F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C17H11ClF3N3O2/c18-12-8-10(17(19,20)21)6-7-13(12)22-15-9-14(16(25)26)23-24(15)11-4-2-1-3-5-11/h1-9,22H,(H,25,26)
InChIKeyINAHVOHZPAZDTF-UHFFFAOYSA-N
MW381.74 g/mol
LogP4.99
Rot. Bonds4

About 5-[2-chloro-4-(trifluoromethyl)anilino]-1-phenylpyrazole-3-carboxylic acid

5-[2-chloro-4-(trifluoromethyl)anilino]-1-phenylpyrazole-3-carboxylic acid (PubChem CID 118392847) has the molecular formula C17H11ClF3N3O2 and a molecular weight of 381.74 g/mol. Its IUPAC name is 5-[2-chloro-4-(trifluoromethyl)anilino]-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-chloro-4-(trifluoromethyl)anilino]-1-phenylpyrazole-3-carboxylic acid
PubChem CID118392847
Molecular FormulaC17H11ClF3N3O2
Molecular Weight381.74 g/mol
Exact Mass381.05
IUPAC Name5-[2-chloro-4-(trifluoromethyl)anilino]-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(Nc2ccc(C(F)(F)F)cc2Cl)n(-c2ccccc2)n1
InChIInChI=1S/C17H11ClF3N3O2/c18-12-8-10(17(19,20)21)6-7-13(12)22-15-9-14(16(25)26)23-24(15)11-4-2-1-3-5-11/h1-9,22H,(H,25,26)
InChIKeyINAHVOHZPAZDTF-UHFFFAOYSA-N
XLogP4.99
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.74
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-trifluoromethylthio-1H-pyrazole-3-carboxylic acid
CID 22618497
1-[(3-Chlorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168279045
5-(4-Chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 3134048
1-(2-Chlorophenyl)-3-methyl-1,4,5,8-tetrahydropyrazolo[3,4-b]azepine-4,7-dicarboxylic acid
CID 138753489
2-[[2-(2,6-Dichlorophenyl)-5-methylpyrazol-3-yl]amino]benzoic acid
CID 2727741
4-Chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid
CID 101342305
5-Amino-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 12018683
Ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 22618477
5-Chloro-3-methyl-2-[[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid
CID 68588921
5-Amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-1H-pyrazole-3-carboxylic acid
CID 68804027
5-[(2-Fluorobenzoyl)amino]-4-methyl-1-phenylpyrazole-3-carboxylic acid
CID 68885632
5-[(2-Fluorobenzoyl)amino]-1-phenylpyrazole-3-carboxylic acid
CID 69152156

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(trifluoromethyl)anilino]-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-chloro-4-(trifluoromethyl)anilino]-1-phenylpyrazole-3-carboxylic acid (CID 118392847) is 5-[2-chloro-4-(trifluoromethyl)anilino]-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-chloro-4-(trifluoromethyl)anilino]-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-chloro-4-(trifluoromethyl)anilino]-1-phenylpyrazole-3-carboxylic acid is O=C(O)c1cc(Nc2ccc(C(F)(F)F)cc2Cl)n(-c2ccccc2)n1.
What is the InChIKey of 5-[2-chloro-4-(trifluoromethyl)anilino]-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is INAHVOHZPAZDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O2/c18-12-8-10(17(19,20)21)6-7-13(12)22-15-9-14(16(25)26)23-24(15)11-4-2-1-3-5-11/h1-9,22H,(H,25,26).
What are the key properties of 5-[2-chloro-4-(trifluoromethyl)anilino]-1-phenylpyrazole-3-carboxylic acid?
5-[2-chloro-4-(trifluoromethyl)anilino]-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 381.74 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(trifluoromethyl)anilino]-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 118392847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).