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

C21H17ClF3N3O2 — CID 122454946

IUPAC6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2nc(Cc3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)nc1
InChIInChI=1S/C21H17ClF3N3O2/c22-16-6-3-5-15(21(23,24)25)14(16)10-17-13-4-1-2-7-18(13)28(27-17)19-9-8-12(11-26-19)20(29)30/h3,5-6,8-9,11H,1-2,4,7,10H2,(H,29,30)
InChIKeyUTCWPVYBWZHIKE-UHFFFAOYSA-N
MW435.83 g/mol
LogP5.11
Rot. Bonds4

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

6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 122454946) has the molecular formula C21H17ClF3N3O2 and a molecular weight of 435.83 g/mol. Its IUPAC name is 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]pyridine-3-carboxylic acid
PubChem CID122454946
Molecular FormulaC21H17ClF3N3O2
Molecular Weight435.83 g/mol
Exact Mass435.10
IUPAC Name6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2nc(Cc3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)nc1
InChIInChI=1S/C21H17ClF3N3O2/c22-16-6-3-5-15(21(23,24)25)14(16)10-17-13-4-1-2-7-18(13)28(27-17)19-9-8-12(11-26-19)20(29)30/h3,5-6,8-9,11H,1-2,4,7,10H2,(H,29,30)
InChIKeyUTCWPVYBWZHIKE-UHFFFAOYSA-N
XLogP5.11
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.83
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]pyridine-3-carboxylic acid (CID 122454946) is 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(-n2nc(Cc3c(Cl)cccc3C(F)(F)F)c3c2CCCC3)nc1.
What is the InChIKey of 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is UTCWPVYBWZHIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2/c22-16-6-3-5-15(21(23,24)25)14(16)10-17-13-4-1-2-7-18(13)28(27-17)19-9-8-12(11-26-19)20(29)30/h3,5-6,8-9,11H,1-2,4,7,10H2,(H,29,30).
What are the key properties of 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]pyridine-3-carboxylic acid?
6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 435.83 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 122454946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).