[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate

C26H24N4O4 — CID 154585357

IUPAC[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate
SMILESCCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccncc1
InChIInChI=1S/C26H24N4O4/c1-4-33-23-16-19(10-11-22(23)34-26(32)20-12-14-27-15-13-20)17-28-24-18(2)29(3)30(25(24)31)21-8-6-5-7-9-21/h5-17H,4H2,1-3H3/b28-17+
InChIKeyYAOBJNRHZVBXRZ-OGLMXYFKSA-N
MW456.50 g/mol
LogP4.25
Rot. Bonds7

About [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate

[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate (PubChem CID 154585357) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate
PubChem CID154585357
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate
SMILESCCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccncc1
InChIInChI=1S/C26H24N4O4/c1-4-33-23-16-19(10-11-22(23)34-26(32)20-12-14-27-15-13-20)17-28-24-18(2)29(3)30(25(24)31)21-8-6-5-7-9-21/h5-17H,4H2,1-3H3/b28-17+
InChIKeyYAOBJNRHZVBXRZ-OGLMXYFKSA-N
XLogP4.25
TPSA87.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate with MolForge

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Related Compounds

4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 3730319
[2-ethoxy-4-[(4-oxo-2-phenylquinazolin-3-yl)iminomethyl]phenyl] benzoate
CID 126138028
4-[(3-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1098360
[2-ethoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4105053
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate
CID 139070005
[4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4160044
4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 545014
ethyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135401816
[2-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 4011068
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 7332800
[4-[[2-(4-chlorophenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2-ethoxyphenyl] benzoate
CID 126143023
4-[[3-bromo-4-(dimethylamino)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4045753

Frequently Asked Questions

What is the IUPAC name of [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate?
The IUPAC name of [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate (CID 154585357) is [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate.
What is the SMILES notation for [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate?
The canonical SMILES for [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate is CCOc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccncc1.
What is the InChIKey of [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate?
The InChIKey is YAOBJNRHZVBXRZ-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-4-33-23-16-19(10-11-22(23)34-26(32)20-12-14-27-15-13-20)17-28-24-18(2)29(3)30(25(24)31)21-8-6-5-7-9-21/h5-17H,4H2,1-3H3/b28-17+.
What are the key properties of [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate?
[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate is sourced from PubChem (CID 154585357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).