2-chloro-3-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

C23H17ClF4N4O2 — CID 118479233

IUPAC2-chloro-3-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCC(Oc1ccc(C#N)c(Cl)c1C(=O)N1CCc2c(cnn2-c2ccc(F)cc2)C1)C(F)(F)F
InChIInChI=1S/C23H17ClF4N4O2/c1-13(23(26,27)28)34-19-7-2-14(10-29)21(24)20(19)22(33)31-9-8-18-15(12-31)11-30-32(18)17-5-3-16(25)4-6-17/h2-7,11,13H,8-9,12H2,1H3
InChIKeyFKALXTJEEPKPMV-UHFFFAOYSA-N
MW492.86 g/mol
LogP5.06
Rot. Bonds4

About 2-chloro-3-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile

2-chloro-3-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (PubChem CID 118479233) has the molecular formula C23H17ClF4N4O2 and a molecular weight of 492.86 g/mol. Its IUPAC name is 2-chloro-3-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-3-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
PubChem CID118479233
Molecular FormulaC23H17ClF4N4O2
Molecular Weight492.86 g/mol
Exact Mass492.10
IUPAC Name2-chloro-3-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
SMILESCC(Oc1ccc(C#N)c(Cl)c1C(=O)N1CCc2c(cnn2-c2ccc(F)cc2)C1)C(F)(F)F
InChIInChI=1S/C23H17ClF4N4O2/c1-13(23(26,27)28)34-19-7-2-14(10-29)21(24)20(19)22(33)31-9-8-18-15(12-31)11-30-32(18)17-5-3-16(25)4-6-17/h2-7,11,13H,8-9,12H2,1H3
InChIKeyFKALXTJEEPKPMV-UHFFFAOYSA-N
XLogP5.06
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.86
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-chloro-3-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The IUPAC name of 2-chloro-3-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (CID 118479233) is 2-chloro-3-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.
What is the SMILES notation for 2-chloro-3-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The canonical SMILES for 2-chloro-3-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is CC(Oc1ccc(C#N)c(Cl)c1C(=O)N1CCc2c(cnn2-c2ccc(F)cc2)C1)C(F)(F)F.
What is the InChIKey of 2-chloro-3-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
The InChIKey is FKALXTJEEPKPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N4O2/c1-13(23(26,27)28)34-19-7-2-14(10-29)21(24)20(19)22(33)31-9-8-18-15(12-31)11-30-32(18)17-5-3-16(25)4-6-17/h2-7,11,13H,8-9,12H2,1H3.
What are the key properties of 2-chloro-3-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?
2-chloro-3-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile has a molecular weight of 492.86 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[1-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is sourced from PubChem (CID 118479233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).