methyl 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate

C22H14ClF4N3O2 — CID 123696906

IUPACmethyl 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cnccc23)c(F)c1
InChIInChI=1S/C22H14ClF4N3O2/c1-32-21(31)12-5-6-13(18(24)9-12)20-14-7-8-28-10-19(14)30(29-20)11-15-16(22(25,26)27)3-2-4-17(15)23/h2-10H,11H2,1H3
InChIKeyQDFPMRONZBLFHC-UHFFFAOYSA-N
MW463.82 g/mol
LogP5.74
Rot. Bonds4

About methyl 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate

methyl 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate (PubChem CID 123696906) has the molecular formula C22H14ClF4N3O2 and a molecular weight of 463.82 g/mol. Its IUPAC name is methyl 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate
PubChem CID123696906
Molecular FormulaC22H14ClF4N3O2
Molecular Weight463.82 g/mol
Exact Mass463.07
IUPAC Namemethyl 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cnccc23)c(F)c1
InChIInChI=1S/C22H14ClF4N3O2/c1-32-21(31)12-5-6-13(18(24)9-12)20-14-7-8-28-10-19(14)30(29-20)11-15-16(22(25,26)27)3-2-4-17(15)23/h2-10H,11H2,1H3
InChIKeyQDFPMRONZBLFHC-UHFFFAOYSA-N
XLogP5.74
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.82
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate (CID 123696906) is methyl 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cnccc23)c(F)c1.
What is the InChIKey of methyl 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate?
The InChIKey is QDFPMRONZBLFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N3O2/c1-32-21(31)12-5-6-13(18(24)9-12)20-14-7-8-28-10-19(14)30(29-20)11-15-16(22(25,26)27)3-2-4-17(15)23/h2-10H,11H2,1H3.
What are the key properties of methyl 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate?
methyl 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate has a molecular weight of 463.82 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 123696906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).