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

C22H14ClFN4 — CID 134151933

IUPAC3-(3-chloro-4-fluorophenyl)-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(F)c(Cl)c3)c2c1C1CC1
InChIInChI=1S/C22H14ClFN4/c23-16-10-14(8-9-17(16)24)21-19-18(12-6-7-12)15(11-25)20(26-22(19)28-27-21)13-4-2-1-3-5-13/h1-5,8-10,12H,6-7H2,(H,26,27,28)
InChIKeySFQKRQZNZFEVLS-UHFFFAOYSA-N
MW388.83 g/mol
LogP5.83
Rot. Bonds3

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

3-(3-chloro-4-fluorophenyl)-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 134151933) has the molecular formula C22H14ClFN4 and a molecular weight of 388.83 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
PubChem CID134151933
Molecular FormulaC22H14ClFN4
Molecular Weight388.83 g/mol
Exact Mass388.09
IUPAC Name3-(3-chloro-4-fluorophenyl)-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(F)c(Cl)c3)c2c1C1CC1
InChIInChI=1S/C22H14ClFN4/c23-16-10-14(8-9-17(16)24)21-19-18(12-6-7-12)15(11-25)20(26-22(19)28-27-21)13-4-2-1-3-5-13/h1-5,8-10,12H,6-7H2,(H,26,27,28)
InChIKeySFQKRQZNZFEVLS-UHFFFAOYSA-N
XLogP5.83
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.83
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 134151933) is 3-(3-chloro-4-fluorophenyl)-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(F)c(Cl)c3)c2c1C1CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
The InChIKey is SFQKRQZNZFEVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN4/c23-16-10-14(8-9-17(16)24)21-19-18(12-6-7-12)15(11-25)20(26-22(19)28-27-21)13-4-2-1-3-5-13/h1-5,8-10,12H,6-7H2,(H,26,27,28).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile?
3-(3-chloro-4-fluorophenyl)-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 388.83 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 134151933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).