3-(4-methylphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C21H22N4O4 — CID 3960353

IUPAC3-(4-methylphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2cc(-c3ccc(C)cc3)n[nH]2)c(OC)c1OC
InChIInChI=1S/C21H22N4O4/c1-13-5-7-14(8-6-13)16-11-17(24-23-16)21(26)25-22-12-15-9-10-18(27-2)20(29-4)19(15)28-3/h5-12H,1-4H3,(H,23,24)(H,25,26)
InChIKeyRFJIJNJQENDYNL-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.17
Rot. Bonds7

About 3-(4-methylphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(4-methylphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 3960353) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID3960353
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name3-(4-methylphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2cc(-c3ccc(C)cc3)n[nH]2)c(OC)c1OC
InChIInChI=1S/C21H22N4O4/c1-13-5-7-14(8-6-13)16-11-17(24-23-16)21(26)25-22-12-15-9-10-18(27-2)20(29-4)19(15)28-3/h5-12H,1-4H3,(H,23,24)(H,25,26)
InChIKeyRFJIJNJQENDYNL-UHFFFAOYSA-N
XLogP3.17
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2047300
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 6865551
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 135777345
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 1128449
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
CID 6888328
N-[(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 4297115
2-[2-[(Z)-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5450271
N-[(2,4-dimethylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 58755391
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide
CID 6869510
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6263980
[2-methoxy-6-[(Z)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenyl] acetate
CID 92847965
N-[(E)-(3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 6863255

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-methylphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 3960353) is 3-(4-methylphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-methylphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is COc1ccc(C=NNC(=O)c2cc(-c3ccc(C)cc3)n[nH]2)c(OC)c1OC.
What is the InChIKey of 3-(4-methylphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is RFJIJNJQENDYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13-5-7-14(8-6-13)16-11-17(24-23-16)21(26)25-22-12-15-9-10-18(27-2)20(29-4)19(15)28-3/h5-12H,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 3-(4-methylphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(4-methylphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 3960353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).