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

C20H19BrN4O4 — CID 6865080

IUPACN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(-c3ccc(OC)c(OC)c3)n[nH]2)cc1Br
InChIInChI=1S/C20H19BrN4O4/c1-27-17-6-4-12(8-14(17)21)11-22-25-20(26)16-10-15(23-24-16)13-5-7-18(28-2)19(9-13)29-3/h4-11H,1-3H3,(H,23,24)(H,25,26)/b22-11+
InChIKeyOPPYQNOBXBRJQQ-SSDVNMTOSA-N
MW459.30 g/mol
LogP3.63
Rot. Bonds7

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

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 6865080) has the molecular formula C20H19BrN4O4 and a molecular weight of 459.30 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID6865080
Molecular FormulaC20H19BrN4O4
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC NameN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(-c3ccc(OC)c(OC)c3)n[nH]2)cc1Br
InChIInChI=1S/C20H19BrN4O4/c1-27-17-6-4-12(8-14(17)21)11-22-25-20(26)16-10-15(23-24-16)13-5-7-18(28-2)19(9-13)29-3/h4-11H,1-3H3,(H,23,24)(H,25,26)/b22-11+
InChIKeyOPPYQNOBXBRJQQ-SSDVNMTOSA-N
XLogP3.63
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 53.63
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

N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135667005
N-[(3,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 2039676
3-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 2041763
3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135625974
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-[(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-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 1351699
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 135777345
N-[(2,4-dichlorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 4297115

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 6865080) is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccc(/C=N/NC(=O)c2cc(-c3ccc(OC)c(OC)c3)n[nH]2)cc1Br.
What is the InChIKey of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is OPPYQNOBXBRJQQ-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H19BrN4O4/c1-27-17-6-4-12(8-14(17)21)11-22-25-20(26)16-10-15(23-24-16)13-5-7-18(28-2)19(9-13)29-3/h4-11H,1-3H3,(H,23,24)(H,25,26)/b22-11+.
What are the key properties of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 459.30 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6865080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).