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

C24H19ClF4N4O2 — CID 118479094

About 2-chloro-3-[1-(4-fluorophenyl)-3-methyl-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)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (PubChem CID 118479094) has the molecular formula C24H19ClF4N4O2 and a molecular weight of 506.89 g/mol. Its IUPAC name is 2-chloro-3-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-3-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
• PubChem CID: 118479094
• Molecular Formula: C24H19ClF4N4O2
• Molecular Weight: 506.89 g/mol
• Exact Mass: 506.11
• IUPAC Name: 2-chloro-3-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
• SMILES: Cc1nn(-c2ccc(F)cc2)c2c1CN(C(=O)c1c(OC(C)C(F)(F)F)ccc(C#N)c1Cl)CC2
• InChI: InChI=1S/C24H19ClF4N4O2/c1-13-18-12-32(10-9-19(18)33(31-13)17-6-4-16(26)5-7-17)23(34)21-20(35-14(2)24(27,28)29)8-3-15(11-30)22(21)25/h3-8,14H,9-10,12H2,1-2H3
• InChIKey: XFEILCVSPQHUQA-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 71.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.89
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[1-(4-fluorophenyl)-3-methyl-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)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (CID 118479094) is 2-chloro-3-[1-(4-fluorophenyl)-3-methyl-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)-3-methyl-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)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is Cc1nn(-c2ccc(F)cc2)c2c1CN(C(=O)c1c(OC(C)C(F)(F)F)ccc(C#N)c1Cl)CC2.

What is the InChIKey of 2-chloro-3-[1-(4-fluorophenyl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile?

The InChIKey is XFEILCVSPQHUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF4N4O2/c1-13-18-12-32(10-9-19(18)33(31-13)17-6-4-16(26)5-7-17)23(34)21-20(35-14(2)24(27,28)29)8-3-15(11-30)22(21)25/h3-8,14H,9-10,12H2,1-2H3.

What are the key properties of 2-chloro-3-[1-(4-fluorophenyl)-3-methyl-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)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile has a molecular weight of 506.89 g/mol, XLogP of 5.37, 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)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is sourced from PubChem (CID 118479094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).