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

C20H23N7O3 — CID 136874683

IUPAC5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C\c2cccc(OCC(C)C)c2)n(-c2nnc(C)c(=O)[nH]2)n1
InChIInChI=1S/C20H23N7O3/c1-12(2)11-30-16-7-5-6-15(9-16)10-21-24-19(29)17-8-13(3)26-27(17)20-22-18(28)14(4)23-25-20/h5-10,12H,11H2,1-4H3,(H,24,29)(H,22,25,28)/b21-10-
InChIKeyYOQPFAKIOKBCHH-FBHDLOMBSA-N
MW409.45 g/mol
LogP1.77
Rot. Bonds7

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

5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]pyrazole-3-carboxamide (PubChem CID 136874683) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]pyrazole-3-carboxamide
PubChem CID136874683
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C\c2cccc(OCC(C)C)c2)n(-c2nnc(C)c(=O)[nH]2)n1
InChIInChI=1S/C20H23N7O3/c1-12(2)11-30-16-7-5-6-15(9-16)10-21-24-19(29)17-8-13(3)26-27(17)20-22-18(28)14(4)23-25-20/h5-10,12H,11H2,1-4H3,(H,24,29)(H,22,25,28)/b21-10-
InChIKeyYOQPFAKIOKBCHH-FBHDLOMBSA-N
XLogP1.77
TPSA127.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.77
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

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)-(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)-(2,6-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)-(2-propoxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 136874701
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-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
CID 136874650
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
1-methyl-N-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]-2-oxopyridine-3-carboxamide
CID 110523582
(E)-1-(2,5-dimethylpyrazol-3-yl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 19565627
6-methyl-3-[(2E)-2-[(3-pentoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136733659
1-cyclohexyl-3-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 110536887
4-fluoro-N-[(E)-[3-(2-methylpropoxy)phenyl]methylideneamino]aniline
CID 110506310

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 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) is 5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C\c2cccc(OCC(C)C)c2)n(-c2nnc(C)c(=O)[nH]2)n1.
What is the InChIKey of 5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]pyrazole-3-carboxamide?
The InChIKey is YOQPFAKIOKBCHH-FBHDLOMBSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-12(2)11-30-16-7-5-6-15(9-16)10-21-24-19(29)17-8-13(3)26-27(17)20-22-18(28)14(4)23-25-20/h5-10,12H,11H2,1-4H3,(H,24,29)(H,22,25,28)/b21-10-.
What are the key properties of 5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]pyrazole-3-carboxamide?
5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]pyrazole-3-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)-N-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 136874683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).