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

C22H17ClF4N2O2 — CID 122454611

IUPAC4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2nc(Cc3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)c(F)c1
InChIInChI=1S/C22H17ClF4N2O2/c23-16-6-3-5-15(22(25,26)27)14(16)11-18-13-4-1-2-7-19(13)29(28-18)20-9-8-12(21(30)31)10-17(20)24/h3,5-6,8-10H,1-2,4,7,11H2,(H,30,31)
InChIKeyBHVXNKAFOFOGSN-UHFFFAOYSA-N
MW452.84 g/mol
LogP5.85
Rot. Bonds4

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

4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid (PubChem CID 122454611) has the molecular formula C22H17ClF4N2O2 and a molecular weight of 452.84 g/mol. Its IUPAC name is 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid
PubChem CID122454611
Molecular FormulaC22H17ClF4N2O2
Molecular Weight452.84 g/mol
Exact Mass452.09
IUPAC Name4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2nc(Cc3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)c(F)c1
InChIInChI=1S/C22H17ClF4N2O2/c23-16-6-3-5-15(22(25,26)27)14(16)11-18-13-4-1-2-7-19(13)29(28-18)20-9-8-12(21(30)31)10-17(20)24/h3,5-6,8-10H,1-2,4,7,11H2,(H,30,31)
InChIKeyBHVXNKAFOFOGSN-UHFFFAOYSA-N
XLogP5.85
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 ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid (CID 122454611) is 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-n2nc(Cc3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)c(F)c1.
What is the InChIKey of 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid?
The InChIKey is BHVXNKAFOFOGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N2O2/c23-16-6-3-5-15(22(25,26)27)14(16)11-18-13-4-1-2-7-19(13)29(28-18)20-9-8-12(21(30)31)10-17(20)24/h3,5-6,8-10H,1-2,4,7,11H2,(H,30,31).
What are the key properties of 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid?
4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid has a molecular weight of 452.84 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122454611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).