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

C19H22N8O2 — CID 145225174

IUPAC1-(2,3-dihydropyridin-2-ylmethyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide
SMILESCc1cc2n(n1)CCC(/C=N/C(=O)c1ncn(CC3CC=CC=N3)n1)C(=O)N2C
InChIInChI=1S/C19H22N8O2/c1-13-9-16-25(2)19(29)14(6-8-27(16)23-13)10-21-18(28)17-22-12-26(24-17)11-15-5-3-4-7-20-15/h3-4,7,9-10,12,14-15H,5-6,8,11H2,1-2H3/b21-10+
InChIKeyLWEAIBLVXPZRBP-UFFVCSGVSA-N
MW394.44 g/mol
LogP1.08
Rot. Bonds4

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

1-(2,3-dihydropyridin-2-ylmethyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide (PubChem CID 145225174) has the molecular formula C19H22N8O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-(2,3-dihydropyridin-2-ylmethyl)-N-[(2,4-dimethyl-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-(2,3-dihydropyridin-2-ylmethyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide
PubChem CID145225174
Molecular FormulaC19H22N8O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name1-(2,3-dihydropyridin-2-ylmethyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide
SMILESCc1cc2n(n1)CCC(/C=N/C(=O)c1ncn(CC3CC=CC=N3)n1)C(=O)N2C
InChIInChI=1S/C19H22N8O2/c1-13-9-16-25(2)19(29)14(6-8-27(16)23-13)10-21-18(28)17-22-12-26(24-17)11-15-5-3-4-7-20-15/h3-4,7,9-10,12,14-15H,5-6,8,11H2,1-2H3/b21-10+
InChIKeyLWEAIBLVXPZRBP-UFFVCSGVSA-N
XLogP1.08
TPSA110.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2,3-dihydropyridin-2-ylmethyl)-N-[(2,4-dimethyl-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-(2,3-dihydropyridin-2-ylmethyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide (CID 145225174) is 1-(2,3-dihydropyridin-2-ylmethyl)-N-[(2,4-dimethyl-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-(2,3-dihydropyridin-2-ylmethyl)-N-[(2,4-dimethyl-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-(2,3-dihydropyridin-2-ylmethyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide is Cc1cc2n(n1)CCC(/C=N/C(=O)c1ncn(CC3CC=CC=N3)n1)C(=O)N2C.
What is the InChIKey of 1-(2,3-dihydropyridin-2-ylmethyl)-N-[(2,4-dimethyl-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 LWEAIBLVXPZRBP-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H22N8O2/c1-13-9-16-25(2)19(29)14(6-8-27(16)23-13)10-21-18(28)17-22-12-26(24-17)11-15-5-3-4-7-20-15/h3-4,7,9-10,12,14-15H,5-6,8,11H2,1-2H3/b21-10+.
What are the key properties of 1-(2,3-dihydropyridin-2-ylmethyl)-N-[(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)methylidene]-1,2,4-triazole-3-carboxamide?
1-(2,3-dihydropyridin-2-ylmethyl)-N-[(2,4-dimethyl-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 394.44 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydropyridin-2-ylmethyl)-N-[(2,4-dimethyl-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 145225174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).