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

C25H21ClF4N4O3 — CID 118478947

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

2-chloro-3-[3-ethoxy-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (PubChem CID 118478947) has the molecular formula C25H21ClF4N4O3 and a molecular weight of 536.91 g/mol. Its IUPAC name is 2-chloro-3-[3-ethoxy-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-3-[3-ethoxy-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
• PubChem CID: 118478947
• Molecular Formula: C25H21ClF4N4O3
• Molecular Weight: 536.91 g/mol
• Exact Mass: 536.12
• IUPAC Name: 2-chloro-3-[3-ethoxy-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
• SMILES: CCOc1c2c(nn1-c1ccc(F)cc1)CCN(C(=O)c1c(OC(C)C(F)(F)F)ccc(C#N)c1Cl)C2
• InChI: InChI=1S/C25H21ClF4N4O3/c1-3-36-24-18-13-33(11-10-19(18)32-34(24)17-7-5-16(27)6-8-17)23(35)21-20(37-14(2)25(28,29)30)9-4-15(12-31)22(21)26/h4-9,14H,3,10-11,13H2,1-2H3
• InChIKey: FEEBYUOSBRNCRT-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 80.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.91
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-chloro-3-[3-ethoxy-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile (CID 118478947) is 2-chloro-3-[3-ethoxy-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile.

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

The canonical SMILES for 2-chloro-3-[3-ethoxy-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is CCOc1c2c(nn1-c1ccc(F)cc1)CCN(C(=O)c1c(OC(C)C(F)(F)F)ccc(C#N)c1Cl)C2.

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

The InChIKey is FEEBYUOSBRNCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF4N4O3/c1-3-36-24-18-13-33(11-10-19(18)32-34(24)17-7-5-16(27)6-8-17)23(35)21-20(37-14(2)25(28,29)30)9-4-15(12-31)22(21)26/h4-9,14H,3,10-11,13H2,1-2H3.

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

2-chloro-3-[3-ethoxy-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile has a molecular weight of 536.91 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-[3-ethoxy-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile is sourced from PubChem (CID 118478947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).