1-[(3-ethylcyclobutyl)methyl]-N-[(4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide

C19H25N7O2 — CID 155480811

IUPAC1-[(3-ethylcyclobutyl)methyl]-N-[(4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide
SMILESCCC1CC(Cn2cnc(C(=O)/N=C/C3CCn4nccc4N(C)C3=O)n2)C1
InChIInChI=1S/C19H25N7O2/c1-3-13-8-14(9-13)11-25-12-21-17(23-25)18(27)20-10-15-5-7-26-16(4-6-22-26)24(2)19(15)28/h4,6,10,12-15H,3,5,7-9,11H2,1-2H3/b20-10+
InChIKeyHWPPWJSKROQQMN-KEBDBYFISA-N
MW383.46 g/mol
LogP1.80
Rot. Bonds5

About 1-[(3-ethylcyclobutyl)methyl]-N-[(4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide

1-[(3-ethylcyclobutyl)methyl]-N-[(4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide (PubChem CID 155480811) has the molecular formula C19H25N7O2 and a molecular weight of 383.46 g/mol. Its IUPAC name is 1-[(3-ethylcyclobutyl)methyl]-N-[(4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3-ethylcyclobutyl)methyl]-N-[(4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide
PubChem CID155480811
Molecular FormulaC19H25N7O2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name1-[(3-ethylcyclobutyl)methyl]-N-[(4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide
SMILESCCC1CC(Cn2cnc(C(=O)/N=C/C3CCn4nccc4N(C)C3=O)n2)C1
InChIInChI=1S/C19H25N7O2/c1-3-13-8-14(9-13)11-25-12-21-17(23-25)18(27)20-10-15-5-7-26-16(4-6-22-26)24(2)19(15)28/h4,6,10,12-15H,3,5,7-9,11H2,1-2H3/b20-10+
InChIKeyHWPPWJSKROQQMN-KEBDBYFISA-N
XLogP1.80
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethylcyclobutyl)methyl]-N-[(4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(3-ethylcyclobutyl)methyl]-N-[(4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide (CID 155480811) is 1-[(3-ethylcyclobutyl)methyl]-N-[(4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(3-ethylcyclobutyl)methyl]-N-[(4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(3-ethylcyclobutyl)methyl]-N-[(4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide is CCC1CC(Cn2cnc(C(=O)/N=C/C3CCn4nccc4N(C)C3=O)n2)C1.
What is the InChIKey of 1-[(3-ethylcyclobutyl)methyl]-N-[(4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide?
The InChIKey is HWPPWJSKROQQMN-KEBDBYFISA-N. The full InChI is InChI=1S/C19H25N7O2/c1-3-13-8-14(9-13)11-25-12-21-17(23-25)18(27)20-10-15-5-7-26-16(4-6-22-26)24(2)19(15)28/h4,6,10,12-15H,3,5,7-9,11H2,1-2H3/b20-10+.
What are the key properties of 1-[(3-ethylcyclobutyl)methyl]-N-[(4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide?
1-[(3-ethylcyclobutyl)methyl]-N-[(4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide has a molecular weight of 383.46 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethylcyclobutyl)methyl]-N-[(4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155480811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).