[2-chloro-6-(trifluoromethyl)phenyl]-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]methanol

C22H17ClF3N3O2 — CID 118141958

IUPAC[2-chloro-6-(trifluoromethyl)phenyl]-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]methanol
SMILESCOc1ccc(Cn2nc(C(O)c3c(Cl)cccc3C(F)(F)F)c3cccnc32)cc1
InChIInChI=1S/C22H17ClF3N3O2/c1-31-14-9-7-13(8-10-14)12-29-21-15(4-3-11-27-21)19(28-29)20(30)18-16(22(24,25)26)5-2-6-17(18)23/h2-11,20,30H,12H2,1H3
InChIKeyNICVIBOVXNLSBD-UHFFFAOYSA-N
MW447.84 g/mol
LogP5.24
Rot. Bonds5

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

[2-chloro-6-(trifluoromethyl)phenyl]-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]methanol (PubChem CID 118141958) has the molecular formula C22H17ClF3N3O2 and a molecular weight of 447.84 g/mol. Its IUPAC name is [2-chloro-6-(trifluoromethyl)phenyl]-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]methanol.

Molecular Properties

Compound Name[2-chloro-6-(trifluoromethyl)phenyl]-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]methanol
PubChem CID118141958
Molecular FormulaC22H17ClF3N3O2
Molecular Weight447.84 g/mol
Exact Mass447.10
IUPAC Name[2-chloro-6-(trifluoromethyl)phenyl]-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]methanol
SMILESCOc1ccc(Cn2nc(C(O)c3c(Cl)cccc3C(F)(F)F)c3cccnc32)cc1
InChIInChI=1S/C22H17ClF3N3O2/c1-31-14-9-7-13(8-10-14)12-29-21-15(4-3-11-27-21)19(28-29)20(30)18-16(22(24,25)26)5-2-6-17(18)23/h2-11,20,30H,12H2,1H3
InChIKeyNICVIBOVXNLSBD-UHFFFAOYSA-N
XLogP5.24
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.84
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-(trifluoromethyl)phenyl]-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]methanol?
The IUPAC name of [2-chloro-6-(trifluoromethyl)phenyl]-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]methanol (CID 118141958) is [2-chloro-6-(trifluoromethyl)phenyl]-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]methanol.
What is the SMILES notation for [2-chloro-6-(trifluoromethyl)phenyl]-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]methanol?
The canonical SMILES for [2-chloro-6-(trifluoromethyl)phenyl]-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]methanol is COc1ccc(Cn2nc(C(O)c3c(Cl)cccc3C(F)(F)F)c3cccnc32)cc1.
What is the InChIKey of [2-chloro-6-(trifluoromethyl)phenyl]-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]methanol?
The InChIKey is NICVIBOVXNLSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O2/c1-31-14-9-7-13(8-10-14)12-29-21-15(4-3-11-27-21)19(28-29)20(30)18-16(22(24,25)26)5-2-6-17(18)23/h2-11,20,30H,12H2,1H3.
What are the key properties of [2-chloro-6-(trifluoromethyl)phenyl]-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]methanol?
[2-chloro-6-(trifluoromethyl)phenyl]-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]methanol has a molecular weight of 447.84 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-(trifluoromethyl)phenyl]-[1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]methanol is sourced from PubChem (CID 118141958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).