2-[(4-chlorophenyl)methylamino]-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

C22H22ClN5OS — CID 118735963

About 2-[(4-chlorophenyl)methylamino]-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile

2-[(4-chlorophenyl)methylamino]-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (PubChem CID 118735963) has the molecular formula C22H22ClN5OS and a molecular weight of 439.97 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methylamino]-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
• PubChem CID: 118735963
• Molecular Formula: C22H22ClN5OS
• Molecular Weight: 439.97 g/mol
• Exact Mass: 439.12
• IUPAC Name: 2-[(4-chlorophenyl)methylamino]-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile
• SMILES: CC(C)c1cc(C(=O)N2CCc3c(sc(NCc4ccc(Cl)cc4)c3C#N)C2)n[nH]1
• InChI: InChI=1S/C22H22ClN5OS/c1-13(2)18-9-19(27-26-18)22(29)28-8-7-16-17(10-24)21(30-20(16)12-28)25-11-14-3-5-15(23)6-4-14/h3-6,9,13,25H,7-8,11-12H2,1-2H3,(H,26,27)
• InChIKey: HPMZRIRJLAIIMN-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 84.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.97
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

The IUPAC name of 2-[(4-chlorophenyl)methylamino]-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile (CID 118735963) is 2-[(4-chlorophenyl)methylamino]-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile.

What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is CC(C)c1cc(C(=O)N2CCc3c(sc(NCc4ccc(Cl)cc4)c3C#N)C2)n[nH]1.

What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

The InChIKey is HPMZRIRJLAIIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5OS/c1-13(2)18-9-19(27-26-18)22(29)28-8-7-16-17(10-24)21(30-20(16)12-28)25-11-14-3-5-15(23)6-4-14/h3-6,9,13,25H,7-8,11-12H2,1-2H3,(H,26,27).

What are the key properties of 2-[(4-chlorophenyl)methylamino]-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile?

2-[(4-chlorophenyl)methylamino]-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile has a molecular weight of 439.97 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methylamino]-6-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 118735963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).