[(Z)-2-methyl-1-(1H-pyrazol-4-yl)but-1-enyl] N-methyl-2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanimidate

C17H22N6O2 — CID 169167591

IUPAC[(Z)-2-methyl-1-(1H-pyrazol-4-yl)but-1-enyl] N-methyl-2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanimidate
SMILESCC/C(C)=C(\O/C(=N/C)C(=O)N1CCc2nc[nH]c2C1)c1cn[nH]c1
InChIInChI=1S/C17H22N6O2/c1-4-11(2)15(12-7-21-22-8-12)25-16(18-3)17(24)23-6-5-13-14(9-23)20-10-19-13/h7-8,10H,4-6,9H2,1-3H3,(H,19,20)(H,21,22)/b15-11-,18-16+
InChIKeyZFLDQLGKLBXRDS-IMZVSMLQSA-N
MW342.40 g/mol
LogP1.90
Rot. Bonds3

About [(Z)-2-methyl-1-(1H-pyrazol-4-yl)but-1-enyl] N-methyl-2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanimidate

[(Z)-2-methyl-1-(1H-pyrazol-4-yl)but-1-enyl] N-methyl-2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanimidate (PubChem CID 169167591) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is [(Z)-2-methyl-1-(1H-pyrazol-4-yl)but-1-enyl] N-methyl-2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanimidate.

Molecular Properties

Compound Name[(Z)-2-methyl-1-(1H-pyrazol-4-yl)but-1-enyl] N-methyl-2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanimidate
PubChem CID169167591
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name[(Z)-2-methyl-1-(1H-pyrazol-4-yl)but-1-enyl] N-methyl-2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanimidate
SMILESCC/C(C)=C(\O/C(=N/C)C(=O)N1CCc2nc[nH]c2C1)c1cn[nH]c1
InChIInChI=1S/C17H22N6O2/c1-4-11(2)15(12-7-21-22-8-12)25-16(18-3)17(24)23-6-5-13-14(9-23)20-10-19-13/h7-8,10H,4-6,9H2,1-3H3,(H,19,20)(H,21,22)/b15-11-,18-16+
InChIKeyZFLDQLGKLBXRDS-IMZVSMLQSA-N
XLogP1.90
TPSA99.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-methyl-1-(1H-pyrazol-4-yl)but-1-enyl] N-methyl-2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanimidate?
The IUPAC name of [(Z)-2-methyl-1-(1H-pyrazol-4-yl)but-1-enyl] N-methyl-2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanimidate (CID 169167591) is [(Z)-2-methyl-1-(1H-pyrazol-4-yl)but-1-enyl] N-methyl-2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanimidate.
What is the SMILES notation for [(Z)-2-methyl-1-(1H-pyrazol-4-yl)but-1-enyl] N-methyl-2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanimidate?
The canonical SMILES for [(Z)-2-methyl-1-(1H-pyrazol-4-yl)but-1-enyl] N-methyl-2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanimidate is CC/C(C)=C(\O/C(=N/C)C(=O)N1CCc2nc[nH]c2C1)c1cn[nH]c1.
What is the InChIKey of [(Z)-2-methyl-1-(1H-pyrazol-4-yl)but-1-enyl] N-methyl-2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanimidate?
The InChIKey is ZFLDQLGKLBXRDS-IMZVSMLQSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-4-11(2)15(12-7-21-22-8-12)25-16(18-3)17(24)23-6-5-13-14(9-23)20-10-19-13/h7-8,10H,4-6,9H2,1-3H3,(H,19,20)(H,21,22)/b15-11-,18-16+.
What are the key properties of [(Z)-2-methyl-1-(1H-pyrazol-4-yl)but-1-enyl] N-methyl-2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanimidate?
[(Z)-2-methyl-1-(1H-pyrazol-4-yl)but-1-enyl] N-methyl-2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanimidate has a molecular weight of 342.40 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-methyl-1-(1H-pyrazol-4-yl)but-1-enyl] N-methyl-2-oxo-2-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanimidate is sourced from PubChem (CID 169167591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).