5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile

C84H63Cl4N19O3 — CID 162079351

IUPAC5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(/C=N/c2n[nH]c(Cc3ccccc3Cl)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccccc3Cl)c2C#N)cc1O.Cc1ccc(Oc2ccc(/C=N/c3n[nH]c(Cc4cccc(Cl)c4)c3C#N)cc2)nc1.N#Cc1c(/N=C/c2ccc(Oc3ncccn3)cc2)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C24H18ClN5O.C22H15ClN6O.C19H15ClN4O.C19H15ClN4/c1-16-5-10-23(27-14-16)31-20-8-6-17(7-9-20)15-28-24-21(13-26)22(29-30-24)12-18-3-2-4-19(25)11-18;23-17-4-1-3-16(11-17)12-20-19(13-24)21(29-28-20)27-14-15-5-7-18(8-6-15)30-22-25-9-2-10-26-22;1-12-6-7-13(8-18(12)25)11-22-19-15(10-21)17(23-24-19)9-14-4-2-3-5-16(14)20;1-13-6-8-14(9-7-13)12-22-19-16(11-21)18(23-24-19)10-15-4-2-3-5-17(15)20/h2-11,14-15H,12H2,1H3,(H,29,30);1-11,14H,12H2,(H,28,29);2-8,11,25H,9H2,1H3,(H,23,24);2-9,12H,10H2,1H3,(H,23,24)/b28-15+;27-14+;22-11+;22-12+
InChIKeyZCCZXCRIDHWZAR-SYXXVYLCSA-N
MW1528.37 g/mol
LogP19.51
Rot. Bonds20

About 5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile

5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (PubChem CID 162079351) has the molecular formula C84H63Cl4N19O3 and a molecular weight of 1528.37 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
PubChem CID162079351
Molecular FormulaC84H63Cl4N19O3
Molecular Weight1528.37 g/mol
Exact Mass1525.41
IUPAC Name5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile
SMILESCc1ccc(/C=N/c2n[nH]c(Cc3ccccc3Cl)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccccc3Cl)c2C#N)cc1O.Cc1ccc(Oc2ccc(/C=N/c3n[nH]c(Cc4cccc(Cl)c4)c3C#N)cc2)nc1.N#Cc1c(/N=C/c2ccc(Oc3ncccn3)cc2)n[nH]c1Cc1cccc(Cl)c1
InChIInChI=1S/C24H18ClN5O.C22H15ClN6O.C19H15ClN4O.C19H15ClN4/c1-16-5-10-23(27-14-16)31-20-8-6-17(7-9-20)15-28-24-21(13-26)22(29-30-24)12-18-3-2-4-19(25)11-18;23-17-4-1-3-16(11-17)12-20-19(13-24)21(29-28-20)27-14-15-5-7-18(8-6-15)30-22-25-9-2-10-26-22;1-12-6-7-13(8-18(12)25)11-22-19-15(10-21)17(23-24-19)9-14-4-2-3-5-16(14)20;1-13-6-8-14(9-7-13)12-22-19-16(11-21)18(23-24-19)10-15-4-2-3-5-17(15)20/h2-11,14-15H,12H2,1H3,(H,29,30);1-11,14H,12H2,(H,28,29);2-8,11,25H,9H2,1H3,(H,23,24);2-9,12H,10H2,1H3,(H,23,24)/b28-15+;27-14+;22-11+;22-12+
InChIKeyZCCZXCRIDHWZAR-SYXXVYLCSA-N
XLogP19.51
TPSA336.68 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms110
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001528.37
LogP ≤ 519.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile (CID 162079351) is 5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile is Cc1ccc(/C=N/c2n[nH]c(Cc3ccccc3Cl)c2C#N)cc1.Cc1ccc(/C=N/c2n[nH]c(Cc3ccccc3Cl)c2C#N)cc1O.Cc1ccc(Oc2ccc(/C=N/c3n[nH]c(Cc4cccc(Cl)c4)c3C#N)cc2)nc1.N#Cc1c(/N=C/c2ccc(Oc3ncccn3)cc2)n[nH]c1Cc1cccc(Cl)c1.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is ZCCZXCRIDHWZAR-SYXXVYLCSA-N. The full InChI is InChI=1S/C24H18ClN5O.C22H15ClN6O.C19H15ClN4O.C19H15ClN4/c1-16-5-10-23(27-14-16)31-20-8-6-17(7-9-20)15-28-24-21(13-26)22(29-30-24)12-18-3-2-4-19(25)11-18;23-17-4-1-3-16(11-17)12-20-19(13-24)21(29-28-20)27-14-15-5-7-18(8-6-15)30-22-25-9-2-10-26-22;1-12-6-7-13(8-18(12)25)11-22-19-15(10-21)17(23-24-19)9-14-4-2-3-5-16(14)20;1-13-6-8-14(9-7-13)12-22-19-16(11-21)18(23-24-19)10-15-4-2-3-5-17(15)20/h2-11,14-15H,12H2,1H3,(H,29,30);1-11,14H,12H2,(H,28,29);2-8,11,25H,9H2,1H3,(H,23,24);2-9,12H,10H2,1H3,(H,23,24)/b28-15+;27-14+;22-11+;22-12+.
What are the key properties of 5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile?
5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 1528.37 g/mol, XLogP of 19.51, 20 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-3-[(3-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(2-chlorophenyl)methyl]-3-[(4-methylphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[[4-[(5-methyl-2-pyridinyl)oxy]phenyl]methylideneamino]-1H-pyrazole-4-carbonitrile;5-[(3-chlorophenyl)methyl]-3-[(4-pyrimidin-2-yloxyphenyl)methylideneamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 162079351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).