3-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

C23H14ClF3N4 — CID 129012190

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1
InChIInChI=1S/C23H14ClF3N4/c24-17-9-8-14(10-16(17)23(25,26)27)21-19-18(12-6-7-12)15(11-28)20(29-22(19)31-30-21)13-4-2-1-3-5-13/h1-5,8-10,12H,6-7H2,(H,29,30,31)
InChIKeyUXLUNMKSQUMWLH-UHFFFAOYSA-N
MW438.84 g/mol
LogP6.71
Rot. Bonds3

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile

3-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 129012190) has the molecular formula C23H14ClF3N4 and a molecular weight of 438.84 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
PubChem CID129012190
Molecular FormulaC23H14ClF3N4
Molecular Weight438.84 g/mol
Exact Mass438.09
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1
InChIInChI=1S/C23H14ClF3N4/c24-17-9-8-14(10-16(17)23(25,26)27)21-19-18(12-6-7-12)15(11-28)20(29-22(19)31-30-21)13-4-2-1-3-5-13/h1-5,8-10,12H,6-7H2,(H,29,30,31)
InChIKeyUXLUNMKSQUMWLH-UHFFFAOYSA-N
XLogP6.71
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.84
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 129012190) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The InChIKey is UXLUNMKSQUMWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N4/c24-17-9-8-14(10-16(17)23(25,26)27)21-19-18(12-6-7-12)15(11-28)20(29-22(19)31-30-21)13-4-2-1-3-5-13/h1-5,8-10,12H,6-7H2,(H,29,30,31).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
3-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 438.84 g/mol, XLogP of 6.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 129012190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).