3-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide

C21H22N4O5 — CID 3413332

IUPAC3-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1cc(C(C)=NNC(=O)c2cc(-c3ccc(OC)c(OC)c3)n[nH]2)ccc1O
InChIInChI=1S/C21H22N4O5/c1-12(13-5-7-17(26)19(9-13)29-3)22-25-21(27)16-11-15(23-24-16)14-6-8-18(28-2)20(10-14)30-4/h5-11,26H,1-4H3,(H,23,24)(H,25,27)
InChIKeyJCZHTONSKAUPDJ-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.96
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide

3-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 3413332) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID3413332
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1cc(C(C)=NNC(=O)c2cc(-c3ccc(OC)c(OC)c3)n[nH]2)ccc1O
InChIInChI=1S/C21H22N4O5/c1-12(13-5-7-17(26)19(9-13)29-3)22-25-21(27)16-11-15(23-24-16)14-6-8-18(28-2)20(10-14)30-4/h5-11,26H,1-4H3,(H,23,24)(H,25,27)
InChIKeyJCZHTONSKAUPDJ-UHFFFAOYSA-N
XLogP2.96
TPSA118.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 5336811
3-(3,4-dimethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3944930
3-(3,4-dimethoxyphenyl)-N-[(Z)-1-naphthalen-2-ylethylideneamino]-1H-pyrazole-5-carboxamide
CID 6021427
N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 135892511
3-(2,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 4296248
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide
CID 5450266
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3543843
3,4-dichloro-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]benzamide
CID 4131490
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135667005
3-(4-fluorophenyl)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 6382712
3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 135658624
[4-[N-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
CID 3524532

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide (CID 3413332) is 3-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide is COc1cc(C(C)=NNC(=O)c2cc(-c3ccc(OC)c(OC)c3)n[nH]2)ccc1O.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is JCZHTONSKAUPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-12(13-5-7-17(26)19(9-13)29-3)22-25-21(27)16-11-15(23-24-16)14-6-8-18(28-2)20(10-14)30-4/h5-11,26H,1-4H3,(H,23,24)(H,25,27).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide?
3-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 3413332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).