4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid

C22H17ClF3N3O3 — CID 73293601

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1C=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)CCC1C(=O)O
InChIInChI=1S/C22H17ClF3N3O3/c1-11-10-12(7-8-13(11)21(31)32)18-19-16(6-3-9-27-19)29(28-18)20(30)17-14(22(24,25)26)4-2-5-15(17)23/h2-6,9-11,13H,7-8H2,1H3,(H,31,32)
InChIKeyRPNORSIVSACOLA-UHFFFAOYSA-N
MW463.84 g/mol
LogP5.31
Rot. Bonds3

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 73293601) has the molecular formula C22H17ClF3N3O3 and a molecular weight of 463.84 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID73293601
Molecular FormulaC22H17ClF3N3O3
Molecular Weight463.84 g/mol
Exact Mass463.09
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1C=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)CCC1C(=O)O
InChIInChI=1S/C22H17ClF3N3O3/c1-11-10-12(7-8-13(11)21(31)32)18-19-16(6-3-9-27-19)29(28-18)20(30)17-14(22(24,25)26)4-2-5-15(17)23/h2-6,9-11,13H,7-8H2,1H3,(H,31,32)
InChIKeyRPNORSIVSACOLA-UHFFFAOYSA-N
XLogP5.31
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.84
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid (CID 73293601) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid is CC1C=C(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)CCC1C(=O)O.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is RPNORSIVSACOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O3/c1-11-10-12(7-8-13(11)21(31)32)18-19-16(6-3-9-27-19)29(28-18)20(30)17-14(22(24,25)26)4-2-5-15(17)23/h2-6,9-11,13H,7-8H2,1H3,(H,31,32).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 463.84 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-2-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 73293601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).