2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile;4-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile

C86H68Cl2N18O4 — CID 160886697

About 2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile;4-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile

2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile;4-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile (PubChem CID 160886697) has the molecular formula C86H68Cl2N18O4 and a molecular weight of 1488.52 g/mol. Its IUPAC name is 2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile;4-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile;4-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile
• PubChem CID: 160886697
• Molecular Formula: C86H68Cl2N18O4
• Molecular Weight: 1488.52 g/mol
• Exact Mass: 1486.50
• IUPAC Name: 2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile;4-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile
• SMILES: COc1cc(C)cc(-c2c(-c3ccnc(-c4ccc(C#N)cc4)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2c(-c3ccnc(Cl)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccc(C#N)cc3)c2)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(Cl)c2)c1
• InChI: InChI=1S/2C25H19N5O.2C18H15ClN4O/c1-17-11-21(13-22(12-17)31-2)25-23(16-30(29-25)10-8-26)20-7-9-28-24(14-20)19-5-3-18(15-27)4-6-19;1-17-11-21(13-22(12-17)31-2)25-23(16-29-30(25)10-8-26)20-7-9-28-24(14-20)19-5-3-18(15-27)4-6-19;1-12-7-14(9-15(8-12)24-2)18-16(11-23(22-18)6-4-20)13-3-5-21-17(19)10-13;1-12-7-14(9-15(8-12)24-2)18-16(11-22-23(18)6-4-20)13-3-5-21-17(19)10-13/h2*3-7,9,11-14,16H,10H2,1-2H3;2*3,5,7-11H,6H2,1-2H3
• InChIKey: SNSQGUCYJGWYEW-UHFFFAOYSA-N
• XLogP: 18.19
• TPSA: 302.50 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1488.52
LogP ≤ 5	18.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile;4-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile?

The IUPAC name of 2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile;4-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile (CID 160886697) is 2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile;4-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile.

What is the SMILES notation for 2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile;4-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile?

The canonical SMILES for 2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile;4-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile is COc1cc(C)cc(-c2c(-c3ccnc(-c4ccc(C#N)cc4)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2c(-c3ccnc(Cl)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccc(C#N)cc3)c2)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(Cl)c2)c1.

What is the InChIKey of 2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile;4-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile?

The InChIKey is SNSQGUCYJGWYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H19N5O.2C18H15ClN4O/c1-17-11-21(13-22(12-17)31-2)25-23(16-30(29-25)10-8-26)20-7-9-28-24(14-20)19-5-3-18(15-27)4-6-19;1-17-11-21(13-22(12-17)31-2)25-23(16-29-30(25)10-8-26)20-7-9-28-24(14-20)19-5-3-18(15-27)4-6-19;1-12-7-14(9-15(8-12)24-2)18-16(11-23(22-18)6-4-20)13-3-5-21-17(19)10-13;1-12-7-14(9-15(8-12)24-2)18-16(11-22-23(18)6-4-20)13-3-5-21-17(19)10-13/h2*3-7,9,11-14,16H,10H2,1-2H3;2*3,5,7-11H,6H2,1-2H3.

What are the key properties of 2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile;4-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile?

2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile;4-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile has a molecular weight of 1488.52 g/mol, XLogP of 18.19, 18 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-chloro-4-pyridinyl)-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-(2-chloro-4-pyridinyl)-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile;4-[4-[1-(cyanomethyl)-5-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 160886697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).