[4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate

C23H24N4O5 — CID 6891417

IUPAC[4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccc(C)c(C)c3)n[nH]2)cc(OC)c1OC(C)=O
InChIInChI=1S/C23H24N4O5/c1-13-6-7-17(8-14(13)2)18-11-19(26-25-18)23(29)27-24-12-16-9-20(30-4)22(32-15(3)28)21(10-16)31-5/h6-12H,1-5H3,(H,25,26)(H,27,29)/b24-12+
InChIKeyJXNUYRFTGRWKBI-WYMPLXKRSA-N
MW436.47 g/mol
LogP3.40
Rot. Bonds7

About [4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate

[4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 6891417) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is [4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
PubChem CID6891417
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name[4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccc(C)c(C)c3)n[nH]2)cc(OC)c1OC(C)=O
InChIInChI=1S/C23H24N4O5/c1-13-6-7-17(8-14(13)2)18-11-19(26-25-18)23(29)27-24-12-16-9-20(30-4)22(32-15(3)28)21(10-16)31-5/h6-12H,1-5H3,(H,25,26)(H,27,29)/b24-12+
InChIKeyJXNUYRFTGRWKBI-WYMPLXKRSA-N
XLogP3.40
TPSA114.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135625974
3-(3,4-dimethylphenyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135606370
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 2047519
[2-methoxy-6-[(Z)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate
CID 92847965
[2,6-dimethoxy-4-[(E)-[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate
CID 39818764
ethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 142259070
[2,6-dimethoxy-4-[(Z)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate
CID 5402661
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 135777345
3-(3,4-dimethylphenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3305261
3-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2041763
3-(4-methylphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3960353
[4-[[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 3461065

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate (CID 6891417) is [4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate is COc1cc(/C=N/NC(=O)c2cc(-c3ccc(C)c(C)c3)n[nH]2)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The InChIKey is JXNUYRFTGRWKBI-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-13-6-7-17(8-14(13)2)18-11-19(26-25-18)23(29)27-24-12-16-9-20(30-4)22(32-15(3)28)21(10-16)31-5/h6-12H,1-5H3,(H,25,26)(H,27,29)/b24-12+.
What are the key properties of [4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?
[4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 436.47 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 6891417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).