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

C63H54Cl2N12O4 — CID 123842405

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-[3-(3-methoxy-5-methylphenyl)-4-[2-[2-(2-oxopropyl)phenyl]-4-pyridinyl]pyrazol-1-yl]acetonitrile
SMILESCOc1cc(C)cc(-c2c(-c3ccnc(Cl)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccccc3CC(C)=O)c2)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(Cl)c2)c1
InChIInChI=1S/C27H24N4O2.2C18H15ClN4O/c1-18-12-22(15-23(13-18)33-3)27-25(17-31(30-27)11-9-28)21-8-10-29-26(16-21)24-7-5-4-6-20(24)14-19(2)32;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/h4-8,10,12-13,15-17H,11,14H2,1-3H3;2*3,5,7-11H,6H2,1-2H3
InChIKeyLUQLJJAPDIZYQL-UHFFFAOYSA-N
MW1114.11 g/mol
LogP13.46
Rot. Bonds15

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-[3-(3-methoxy-5-methylphenyl)-4-[2-[2-(2-oxopropyl)phenyl]-4-pyridinyl]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-[3-(3-methoxy-5-methylphenyl)-4-[2-[2-(2-oxopropyl)phenyl]-4-pyridinyl]pyrazol-1-yl]acetonitrile (PubChem CID 123842405) has the molecular formula C63H54Cl2N12O4 and a molecular weight of 1114.11 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-[3-(3-methoxy-5-methylphenyl)-4-[2-[2-(2-oxopropyl)phenyl]-4-pyridinyl]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-[3-(3-methoxy-5-methylphenyl)-4-[2-[2-(2-oxopropyl)phenyl]-4-pyridinyl]pyrazol-1-yl]acetonitrile
PubChem CID123842405
Molecular FormulaC63H54Cl2N12O4
Molecular Weight1114.11 g/mol
Exact Mass1112.38
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-[3-(3-methoxy-5-methylphenyl)-4-[2-[2-(2-oxopropyl)phenyl]-4-pyridinyl]pyrazol-1-yl]acetonitrile
SMILESCOc1cc(C)cc(-c2c(-c3ccnc(Cl)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccccc3CC(C)=O)c2)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(Cl)c2)c1
InChIInChI=1S/C27H24N4O2.2C18H15ClN4O/c1-18-12-22(15-23(13-18)33-3)27-25(17-31(30-27)11-9-28)21-8-10-29-26(16-21)24-7-5-4-6-20(24)14-19(2)32;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/h4-8,10,12-13,15-17H,11,14H2,1-3H3;2*3,5,7-11H,6H2,1-2H3
InChIKeyLUQLJJAPDIZYQL-UHFFFAOYSA-N
XLogP13.46
TPSA208.26 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.11
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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-[3-(3-methoxy-5-methylphenyl)-4-[2-[2-(2-oxopropyl)phenyl]-4-pyridinyl]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-[3-(3-methoxy-5-methylphenyl)-4-[2-[2-(2-oxopropyl)phenyl]-4-pyridinyl]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-[3-(3-methoxy-5-methylphenyl)-4-[2-[2-(2-oxopropyl)phenyl]-4-pyridinyl]pyrazol-1-yl]acetonitrile (CID 123842405) 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-[3-(3-methoxy-5-methylphenyl)-4-[2-[2-(2-oxopropyl)phenyl]-4-pyridinyl]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-[3-(3-methoxy-5-methylphenyl)-4-[2-[2-(2-oxopropyl)phenyl]-4-pyridinyl]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-[3-(3-methoxy-5-methylphenyl)-4-[2-[2-(2-oxopropyl)phenyl]-4-pyridinyl]pyrazol-1-yl]acetonitrile is COc1cc(C)cc(-c2c(-c3ccnc(Cl)c3)cnn2CC#N)c1.COc1cc(C)cc(-c2nn(CC#N)cc2-c2ccnc(-c3ccccc3CC(C)=O)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-[3-(3-methoxy-5-methylphenyl)-4-[2-[2-(2-oxopropyl)phenyl]-4-pyridinyl]pyrazol-1-yl]acetonitrile?
The InChIKey is LUQLJJAPDIZYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2.2C18H15ClN4O/c1-18-12-22(15-23(13-18)33-3)27-25(17-31(30-27)11-9-28)21-8-10-29-26(16-21)24-7-5-4-6-20(24)14-19(2)32;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/h4-8,10,12-13,15-17H,11,14H2,1-3H3;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-[3-(3-methoxy-5-methylphenyl)-4-[2-[2-(2-oxopropyl)phenyl]-4-pyridinyl]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-[3-(3-methoxy-5-methylphenyl)-4-[2-[2-(2-oxopropyl)phenyl]-4-pyridinyl]pyrazol-1-yl]acetonitrile has a molecular weight of 1114.11 g/mol, XLogP of 13.46, 15 rotatable bonds, 0 hydrogen bond donors, and 16 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-[3-(3-methoxy-5-methylphenyl)-4-[2-[2-(2-oxopropyl)phenyl]-4-pyridinyl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 123842405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).