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;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile

C88H80Cl2N18O4 — CID 158711668

IUPAC2-[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;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
SMILESCOc1cc(C)cc(-c2c(-c3ccnc(-c4ccc(N(C)C)cc4)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2c(-c3ccnc(Cl)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccc(N(C)C)cc3)c2)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(Cl)c2)c1
InChIInChI=1S/2C26H25N5O.2C18H15ClN4O/c1-18-13-21(15-23(14-18)32-4)26-24(17-31(29-26)12-10-27)20-9-11-28-25(16-20)19-5-7-22(8-6-19)30(2)3;1-18-13-21(15-23(14-18)32-4)26-24(17-29-31(26)12-10-27)20-9-11-28-25(16-20)19-5-7-22(8-6-19)30(2)3;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*5-9,11,13-17H,12H2,1-4H3;2*3,5,7-11H,6H2,1-2H3
InChIKeyIIUNXLFPCXXYHC-UHFFFAOYSA-N
MW1524.64 g/mol
LogP18.58
Rot. Bonds20

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;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile

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;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile (PubChem CID 158711668) has the molecular formula C88H80Cl2N18O4 and a molecular weight of 1524.64 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;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[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;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
PubChem CID158711668
Molecular FormulaC88H80Cl2N18O4
Molecular Weight1524.64 g/mol
Exact Mass1522.60
IUPAC Name2-[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;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
SMILESCOc1cc(C)cc(-c2c(-c3ccnc(-c4ccc(N(C)C)cc4)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2c(-c3ccnc(Cl)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccc(N(C)C)cc3)c2)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(Cl)c2)c1
InChIInChI=1S/2C26H25N5O.2C18H15ClN4O/c1-18-13-21(15-23(14-18)32-4)26-24(17-31(29-26)12-10-27)20-9-11-28-25(16-20)19-5-7-22(8-6-19)30(2)3;1-18-13-21(15-23(14-18)32-4)26-24(17-29-31(26)12-10-27)20-9-11-28-25(16-20)19-5-7-22(8-6-19)30(2)3;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*5-9,11,13-17H,12H2,1-4H3;2*3,5,7-11H,6H2,1-2H3
InChIKeyIIUNXLFPCXXYHC-UHFFFAOYSA-N
XLogP18.58
TPSA261.40 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001524.64
LogP ≤ 518.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 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;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile with MolForge

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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;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
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;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile (CID 158711668) 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;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile.
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;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
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;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile is COc1cc(C)cc(-c2c(-c3ccnc(-c4ccc(N(C)C)cc4)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2c(-c3ccnc(Cl)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccc(N(C)C)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;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
The InChIKey is IIUNXLFPCXXYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H25N5O.2C18H15ClN4O/c1-18-13-21(15-23(14-18)32-4)26-24(17-31(29-26)12-10-27)20-9-11-28-25(16-20)19-5-7-22(8-6-19)30(2)3;1-18-13-21(15-23(14-18)32-4)26-24(17-29-31(26)12-10-27)20-9-11-28-25(16-20)19-5-7-22(8-6-19)30(2)3;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*5-9,11,13-17H,12H2,1-4H3;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;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile?
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;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile has a molecular weight of 1524.64 g/mol, XLogP of 18.58, 20 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;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile;2-[4-[2-[4-(dimethylamino)phenyl]-4-pyridinyl]-5-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 158711668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).