N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide

C17H16BrN7O3 — CID 136874607

IUPACN-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)c2cc(C)nn2-c2nnc(C)c(=O)[nH]2)cc1Br
InChIInChI=1S/C17H16BrN7O3/c1-9-6-13(25(24-9)17-20-15(26)10(2)21-23-17)16(27)22-19-8-11-4-5-14(28-3)12(18)7-11/h4-8H,1-3H3,(H,22,27)(H,20,23,26)/b19-8-
InChIKeyXNZHVOVORXPKDG-UWVJOHFNSA-N
MW446.27 g/mol
LogP1.50
Rot. Bonds5

About N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide

N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide (PubChem CID 136874607) has the molecular formula C17H16BrN7O3 and a molecular weight of 446.27 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
PubChem CID136874607
Molecular FormulaC17H16BrN7O3
Molecular Weight446.27 g/mol
Exact Mass445.05
IUPAC NameN-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)c2cc(C)nn2-c2nnc(C)c(=O)[nH]2)cc1Br
InChIInChI=1S/C17H16BrN7O3/c1-9-6-13(25(24-9)17-20-15(26)10(2)21-23-17)16(27)22-19-8-11-4-5-14(28-3)12(18)7-11/h4-8H,1-3H3,(H,22,27)(H,20,23,26)/b19-8-
InChIKeyXNZHVOVORXPKDG-UWVJOHFNSA-N
XLogP1.50
TPSA127.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.27
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
CID 136874660
N-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
CID 136874686
5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]pyrazole-3-carboxamide
CID 136874600
5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]pyrazole-3-carboxamide
CID 136874683
N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
CID 136874651
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6865080
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 7368869
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 3930747
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 761682
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215777
tert-butyl N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]carbamate
CID 9074914
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide
CID 110337603

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide (CID 136874607) is N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide is COc1ccc(/C=N\NC(=O)c2cc(C)nn2-c2nnc(C)c(=O)[nH]2)cc1Br.
What is the InChIKey of N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide?
The InChIKey is XNZHVOVORXPKDG-UWVJOHFNSA-N. The full InChI is InChI=1S/C17H16BrN7O3/c1-9-6-13(25(24-9)17-20-15(26)10(2)21-23-17)16(27)22-19-8-11-4-5-14(28-3)12(18)7-11/h4-8H,1-3H3,(H,22,27)(H,20,23,26)/b19-8-.
What are the key properties of N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide?
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide has a molecular weight of 446.27 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 136874607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).