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

C18H18ClN7O3 — CID 136874660

IUPACN-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
SMILESCCOc1ccc(/C=N\NC(=O)c2cc(C)nn2-c2nnc(C)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C18H18ClN7O3/c1-4-29-15-6-5-12(8-13(15)19)9-20-23-17(28)14-7-10(2)25-26(14)18-21-16(27)11(3)22-24-18/h5-9H,4H2,1-3H3,(H,23,28)(H,21,24,27)/b20-9-
InChIKeyKSJXMWODHCIJHD-UKWGHVSLSA-N
MW415.84 g/mol
LogP1.78
Rot. Bonds6

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

N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide (PubChem CID 136874660) has the molecular formula C18H18ClN7O3 and a molecular weight of 415.84 g/mol. Its IUPAC name is N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
PubChem CID136874660
Molecular FormulaC18H18ClN7O3
Molecular Weight415.84 g/mol
Exact Mass415.12
IUPAC NameN-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
SMILESCCOc1ccc(/C=N\NC(=O)c2cc(C)nn2-c2nnc(C)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C18H18ClN7O3/c1-4-29-15-6-5-12(8-13(15)19)9-20-23-17(28)14-7-10(2)25-26(14)18-21-16(27)11(3)22-24-18/h5-9H,4H2,1-3H3,(H,23,28)(H,21,24,27)/b20-9-
InChIKeyKSJXMWODHCIJHD-UKWGHVSLSA-N
XLogP1.78
TPSA127.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 51.78
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)-(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-[(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
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
5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 136874712
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
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
CID 136874650
N-[(E)-(3-chloro-4-ethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 126333569
N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1-methyl-2-oxopyridine-3-carboxamide
CID 110523547
2-[(2Z)-2-[(3-chloro-4-ethoxyphenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136787866
N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 110524027

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-chloro-4-ethoxyphenyl)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-chloro-4-ethoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide (CID 136874660) is N-[(Z)-(3-chloro-4-ethoxyphenyl)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-chloro-4-ethoxyphenyl)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-chloro-4-ethoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide is CCOc1ccc(/C=N\NC(=O)c2cc(C)nn2-c2nnc(C)c(=O)[nH]2)cc1Cl.
What is the InChIKey of N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide?
The InChIKey is KSJXMWODHCIJHD-UKWGHVSLSA-N. The full InChI is InChI=1S/C18H18ClN7O3/c1-4-29-15-6-5-12(8-13(15)19)9-20-23-17(28)14-7-10(2)25-26(14)18-21-16(27)11(3)22-24-18/h5-9H,4H2,1-3H3,(H,23,28)(H,21,24,27)/b20-9-.
What are the key properties of N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide?
N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide has a molecular weight of 415.84 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-chloro-4-ethoxyphenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 136874660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).