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

C21H22N4O6 — CID 135625974

IUPAC3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3cc(OC)c(O)c(OC)c3)[nH]n2)cc1OC
InChIInChI=1S/C21H22N4O6/c1-28-16-6-5-13(9-17(16)29-2)14-10-15(24-23-14)21(27)25-22-11-12-7-18(30-3)20(26)19(8-12)31-4/h5-11,26H,1-4H3,(H,23,24)(H,25,27)/b22-11+
InChIKeySKNVNUYIOGTAQN-SSDVNMTOSA-N
MW426.43 g/mol
LogP2.58
Rot. Bonds8

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

3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 135625974) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID135625974
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3cc(OC)c(O)c(OC)c3)[nH]n2)cc1OC
InChIInChI=1S/C21H22N4O6/c1-28-16-6-5-13(9-17(16)29-2)14-10-15(24-23-14)21(27)25-22-11-12-7-18(30-3)20(26)19(8-12)31-4/h5-11,26H,1-4H3,(H,23,24)(H,25,27)/b22-11+
InChIKeySKNVNUYIOGTAQN-SSDVNMTOSA-N
XLogP2.58
TPSA127.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135667005
3-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2041763
N-[(3,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 2039676
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6865080
3-(4-chlorophenyl)-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6866068
3-(3,4-dimethoxyphenyl)-N-[(3-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2046118
N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135647068
ethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 142259070
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-(4-ethylphenyl)-1H-pyrazole-5-carboxamide
CID 1128568
N-[(2,6-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 4023855
N-[(2-chlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5161262
N-[(E)-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-[(3-methyl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]phenoxy]-5-methoxyphenyl]methylideneamino]-3-methyl-1H-pyrazole-5-carboxamide
CID 137225076

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 135625974) is 3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)N/N=C/c3cc(OC)c(O)c(OC)c3)[nH]n2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is SKNVNUYIOGTAQN-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-28-16-6-5-13(9-17(16)29-2)14-10-15(24-23-14)21(27)25-22-11-12-7-18(30-3)20(26)19(8-12)31-4/h5-11,26H,1-4H3,(H,23,24)(H,25,27)/b22-11+.
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 426.43 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135625974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).