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

C22H16ClF5N2O2 — CID 154490986

IUPAC4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]-difluoromethyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(C(F)(F)c3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C22H16ClF5N2O2/c23-16-6-3-5-15(22(26,27)28)18(16)21(24,25)19-14-4-1-2-7-17(14)30(29-19)13-10-8-12(9-11-13)20(31)32/h3,5-6,8-11H,1-2,4,7H2,(H,31,32)
InChIKeyPKJDBJASRIPOKE-UHFFFAOYSA-N
MW470.83 g/mol
LogP6.26
Rot. Bonds4

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

4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]-difluoromethyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid (PubChem CID 154490986) has the molecular formula C22H16ClF5N2O2 and a molecular weight of 470.83 g/mol. Its IUPAC name is 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]-difluoromethyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]-difluoromethyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid
PubChem CID154490986
Molecular FormulaC22H16ClF5N2O2
Molecular Weight470.83 g/mol
Exact Mass470.08
IUPAC Name4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]-difluoromethyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2nc(C(F)(F)c3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C22H16ClF5N2O2/c23-16-6-3-5-15(22(26,27)28)18(16)21(24,25)19-14-4-1-2-7-17(14)30(29-19)13-10-8-12(9-11-13)20(31)32/h3,5-6,8-11H,1-2,4,7H2,(H,31,32)
InChIKeyPKJDBJASRIPOKE-UHFFFAOYSA-N
XLogP6.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.83
LogP ≤ 56.26
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]-difluoromethyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]-difluoromethyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid (CID 154490986) is 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]-difluoromethyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]-difluoromethyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]-difluoromethyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2nc(C(F)(F)c3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]-difluoromethyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid?
The InChIKey is PKJDBJASRIPOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF5N2O2/c23-16-6-3-5-15(22(26,27)28)18(16)21(24,25)19-14-4-1-2-7-17(14)30(29-19)13-10-8-12(9-11-13)20(31)32/h3,5-6,8-11H,1-2,4,7H2,(H,31,32).
What are the key properties of 4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]-difluoromethyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid?
4-[3-[[2-chloro-6-(trifluoromethyl)phenyl]-difluoromethyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid has a molecular weight of 470.83 g/mol, XLogP of 6.26, 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]-difluoromethyl]-4,5,6,7-tetrahydroindazol-1-yl]benzoic acid is sourced from PubChem (CID 154490986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).