4-[3-[2-chloro-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid

C21H16ClF4N3O2 — CID 122454842

IUPAC4-[3-[2-chloro-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2nc(Nc3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)c(F)c1
InChIInChI=1S/C21H16ClF4N3O2/c22-14-6-3-5-13(21(24,25)26)18(14)27-19-12-4-1-2-7-16(12)29(28-19)17-9-8-11(20(30)31)10-15(17)23/h3,5-6,8-10H,1-2,4,7H2,(H,27,28)(H,30,31)
InChIKeyNPVCBMMZGIQFQM-UHFFFAOYSA-N
MW453.82 g/mol
LogP6.00
Rot. Bonds4

About 4-[3-[2-chloro-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid

4-[3-[2-chloro-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid (PubChem CID 122454842) has the molecular formula C21H16ClF4N3O2 and a molecular weight of 453.82 g/mol. Its IUPAC name is 4-[3-[2-chloro-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[2-chloro-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid
PubChem CID122454842
Molecular FormulaC21H16ClF4N3O2
Molecular Weight453.82 g/mol
Exact Mass453.09
IUPAC Name4-[3-[2-chloro-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2nc(Nc3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)c(F)c1
InChIInChI=1S/C21H16ClF4N3O2/c22-14-6-3-5-13(21(24,25)26)18(14)27-19-12-4-1-2-7-16(12)29(28-19)17-9-8-11(20(30)31)10-15(17)23/h3,5-6,8-10H,1-2,4,7H2,(H,27,28)(H,30,31)
InChIKeyNPVCBMMZGIQFQM-UHFFFAOYSA-N
XLogP6.00
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.82
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2,6-Dichloroanilino)-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid
CID 134142378
4-[3-(2,6-Dichloroanilino)indazol-1-yl]benzoic acid
CID 134146033
4-[3-(2,6-dichloro-N-methylanilino)indazol-1-yl]benzoic acid
CID 134153013
2-[[3-(3-Chloro-1,1,2,2,3,3-hexafluoropropyl)-1-phenylpyrazol-5-yl]amino]benzoic acid
CID 101342304
4-Chloro-2-[[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid
CID 101342305
3-Chloro-4-{3-[2-(4-chloro-phenyl)-5,6-difluoro-2H-indazol-3-yl]-3-cyclohexyl-ureido}-benzoic acid
CID 45110886
4-[5-Amino-4-(3,5-dichlorophenyl)-3-trifluoromethylpyrazol-1-yl]-2-methylbenzoic acid
CID 58381595
5-Chloro-3-methyl-2-[[1-(2-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]amino]benzoic acid
CID 68588921
2-[[3-Tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid
CID 69278379
4-[5-[(4-Chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]-2-ethylbenzoic acid
CID 69481795
4-[[[2-(3-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]-methylcarbamoyl]amino]-2-fluorobenzoic acid
CID 70816588
4-[5-[(4-Chlorophenyl)carbamoylamino]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 90739543

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-[2-chloro-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid (CID 122454842) is 4-[3-[2-chloro-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[2-chloro-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-[2-chloro-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-n2nc(Nc3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)c(F)c1.
What is the InChIKey of 4-[3-[2-chloro-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid?
The InChIKey is NPVCBMMZGIQFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N3O2/c22-14-6-3-5-13(21(24,25)26)18(14)27-19-12-4-1-2-7-16(12)29(28-19)17-9-8-11(20(30)31)10-15(17)23/h3,5-6,8-10H,1-2,4,7H2,(H,27,28)(H,30,31).
What are the key properties of 4-[3-[2-chloro-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid?
4-[3-[2-chloro-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid has a molecular weight of 453.82 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-chloro-6-(trifluoromethyl)anilino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122454842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).