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

C17H16ClN7O4 — CID 136874686

IUPACN-[(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
SMILESCOc1ccc(/C=N\NC(=O)c2cc(C)nn2-c2nnc(C)c(=O)[nH]2)c(Cl)c1O
InChIInChI=1S/C17H16ClN7O4/c1-8-6-11(25(24-8)17-20-15(27)9(2)21-23-17)16(28)22-19-7-10-4-5-12(29-3)14(26)13(10)18/h4-7,26H,1-3H3,(H,22,28)(H,20,23,27)/b19-7-
InChIKeyKCUSKDUTCOBNHH-GXHLCREISA-N
MW417.81 g/mol
LogP1.10
Rot. Bonds5

About 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

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 (PubChem CID 136874686) has the molecular formula C17H16ClN7O4 and a molecular weight of 417.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID136874686
Molecular FormulaC17H16ClN7O4
Molecular Weight417.81 g/mol
Exact Mass417.10
IUPAC NameN-[(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
SMILESCOc1ccc(/C=N\NC(=O)c2cc(C)nn2-c2nnc(C)c(=O)[nH]2)c(Cl)c1O
InChIInChI=1S/C17H16ClN7O4/c1-8-6-11(25(24-8)17-20-15(27)9(2)21-23-17)16(28)22-19-7-10-4-5-12(29-3)14(26)13(10)18/h4-7,26H,1-3H3,(H,22,28)(H,20,23,27)/b19-7-
InChIKeyKCUSKDUTCOBNHH-GXHLCREISA-N
XLogP1.10
TPSA147.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.81
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
CID 136874607
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
CID 136874722
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
5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-(2-propoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 136874701
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
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-[(E)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527194
2-chloro-6-methoxy-3-[(methylhydrazinylidene)methyl]phenol
CID 110839630
5-chloro-4-[(2Z)-2-[(2-chloro-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1H-pyridazin-6-one
CID 110509828
N-[(Z)-(2-chloro-3-hydroxy-4-methoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 110511116
5-chloro-N-[(E)-(2,4-dimethoxy-3-methylphenyl)methylideneamino]-2-methoxybenzamide
CID 45109213
2-amino-N-[(Z)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 110510285

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(/C=N\NC(=O)c2cc(C)nn2-c2nnc(C)c(=O)[nH]2)c(Cl)c1O.
What is the InChIKey of 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?
The InChIKey is KCUSKDUTCOBNHH-GXHLCREISA-N. The full InChI is InChI=1S/C17H16ClN7O4/c1-8-6-11(25(24-8)17-20-15(27)9(2)21-23-17)16(28)22-19-7-10-4-5-12(29-3)14(26)13(10)18/h4-7,26H,1-3H3,(H,22,28)(H,20,23,27)/b19-7-.
What are the key properties of 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?
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 has a molecular weight of 417.81 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136874686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).