[2-methoxy-4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-chlorobenzoate

C31H24ClN3O3 — CID 126029930

IUPAC[2-methoxy-4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(C=Nc2cc(-c3ccc(C)cc3)nn2-c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H24ClN3O3/c1-21-8-11-23(12-9-21)27-19-30(35(34-27)26-6-4-3-5-7-26)33-20-22-10-17-28(29(18-22)37-2)38-31(36)24-13-15-25(32)16-14-24/h3-20H,1-2H3
InChIKeyROUREJLLFKUKHD-UHFFFAOYSA-N
MW522.00 g/mol
LogP7.48
Rot. Bonds7

About [2-methoxy-4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-chlorobenzoate

[2-methoxy-4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-chlorobenzoate (PubChem CID 126029930) has the molecular formula C31H24ClN3O3 and a molecular weight of 522.00 g/mol. Its IUPAC name is [2-methoxy-4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-chlorobenzoate
PubChem CID126029930
Molecular FormulaC31H24ClN3O3
Molecular Weight522.00 g/mol
Exact Mass521.15
IUPAC Name[2-methoxy-4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(C=Nc2cc(-c3ccc(C)cc3)nn2-c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H24ClN3O3/c1-21-8-11-23(12-9-21)27-19-30(35(34-27)26-6-4-3-5-7-26)33-20-22-10-17-28(29(18-22)37-2)38-31(36)24-13-15-25(32)16-14-24/h3-20H,1-2H3
InChIKeyROUREJLLFKUKHD-UHFFFAOYSA-N
XLogP7.48
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.00
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 5225618
[3-[(E)-(1,3-diphenylpyrazol-5-yl)iminomethyl]phenyl] 4-tert-butylbenzoate
CID 25250622
[2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 110340983
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate
CID 19171170
[2-methoxy-4-[[(4-methylphenyl)hydrazinylidene]methyl]phenyl] benzoate
CID 110840980
[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 41271341
(1,3-diphenylpyrazol-5-yl) 4-methylbenzoate
CID 42726766
4-[[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]iminomethyl]benzonitrile
CID 4003600
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3778138
[4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4129697
[4-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3359143

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-methoxy-4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-chlorobenzoate (CID 126029930) is [2-methoxy-4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-methoxy-4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-chlorobenzoate is COc1cc(C=Nc2cc(-c3ccc(C)cc3)nn2-c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-methoxy-4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-chlorobenzoate?
The InChIKey is ROUREJLLFKUKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN3O3/c1-21-8-11-23(12-9-21)27-19-30(35(34-27)26-6-4-3-5-7-26)33-20-22-10-17-28(29(18-22)37-2)38-31(36)24-13-15-25(32)16-14-24/h3-20H,1-2H3.
What are the key properties of [2-methoxy-4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-chlorobenzoate?
[2-methoxy-4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-chlorobenzoate has a molecular weight of 522.00 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]iminomethyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 126029930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).