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

C22H17ClF4N2O2 — CID 122454370

IUPAC4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)c(F)c1
InChIInChI=1S/C22H17ClF4N2O2/c23-17-6-3-5-16(22(25,26)27)15(17)11-29-19-7-2-1-4-14(19)20(28-29)13-9-8-12(21(30)31)10-18(13)24/h3,5-6,8-10H,1-2,4,7,11H2,(H,30,31)
InChIKeyOBVHVJLFUUKZDS-UHFFFAOYSA-N
MW452.84 g/mol
LogP5.99
Rot. Bonds4

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

4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122454370) has the molecular formula C22H17ClF4N2O2 and a molecular weight of 452.84 g/mol. Its IUPAC name is 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID122454370
Molecular FormulaC22H17ClF4N2O2
Molecular Weight452.84 g/mol
Exact Mass452.09
IUPAC Name4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)c(F)c1
InChIInChI=1S/C22H17ClF4N2O2/c23-17-6-3-5-16(22(25,26)27)15(17)11-29-19-7-2-1-4-14(19)20(28-29)13-9-8-12(21(30)31)10-18(13)24/h3,5-6,8-10H,1-2,4,7,11H2,(H,30,31)
InChIKeyOBVHVJLFUUKZDS-UHFFFAOYSA-N
XLogP5.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.84
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 122454370) is 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)c(F)c1.
What is the InChIKey of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is OBVHVJLFUUKZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N2O2/c23-17-6-3-5-16(22(25,26)27)15(17)11-29-19-7-2-1-4-14(19)20(28-29)13-9-8-12(21(30)31)10-18(13)24/h3,5-6,8-10H,1-2,4,7,11H2,(H,30,31).
What are the key properties of 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 452.84 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122454370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).