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

C46H33Cl2N11O2 — CID 157185793

IUPAC5-[(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(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/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/h2-11,14-15H,12H2,1H3,(H,29,30);1-11,14H,12H2,(H,28,29)/b28-15+;27-14+
InChIKeyAPCHWLUUXXLMJT-IXADVRFXSA-N
MW842.75 g/mol
LogP10.63
Rot. Bonds12

About 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-[(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 157185793) has the molecular formula C46H33Cl2N11O2 and a molecular weight of 842.75 g/mol. Its IUPAC name is 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-[(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 CID157185793
Molecular FormulaC46H33Cl2N11O2
Molecular Weight842.75 g/mol
Exact Mass841.22
IUPAC Name5-[(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(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/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/h2-11,14-15H,12H2,1H3,(H,29,30);1-11,14H,12H2,(H,28,29)/b28-15+;27-14+
InChIKeyAPCHWLUUXXLMJT-IXADVRFXSA-N
XLogP10.63
TPSA186.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.75
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-[(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 157185793) is 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-[(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-[(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(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-[(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 APCHWLUUXXLMJT-IXADVRFXSA-N. The full InChI is InChI=1S/C24H18ClN5O.C22H15ClN6O/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/h2-11,14-15H,12H2,1H3,(H,29,30);1-11,14H,12H2,(H,28,29)/b28-15+;27-14+.
What are the key properties of 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-[(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 842.75 g/mol, XLogP of 10.63, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 157185793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).