1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;2-cyclopropyl-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one

C22H24N8O2 — CID 145225698

IUPAC1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;2-cyclopropyl-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
SMILESCN1C(=O)CCCn2nc(C3CC3)cc21.N#Cc1ccccc1Cn1cnc(C(N)=O)n1
InChIInChI=1S/C11H9N5O.C11H15N3O/c12-5-8-3-1-2-4-9(8)6-16-7-14-11(15-16)10(13)17;1-13-10-7-9(8-4-5-8)12-14(10)6-2-3-11(13)15/h1-4,7H,6H2,(H2,13,17);7-8H,2-6H2,1H3
InChIKeyWCGOATJFFGFXRP-UHFFFAOYSA-N
MW432.49 g/mol
LogP1.81
Rot. Bonds4

About 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;2-cyclopropyl-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one

1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;2-cyclopropyl-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one (PubChem CID 145225698) has the molecular formula C22H24N8O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;2-cyclopropyl-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one.

Molecular Properties

Compound Name1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;2-cyclopropyl-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
PubChem CID145225698
Molecular FormulaC22H24N8O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;2-cyclopropyl-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
SMILESCN1C(=O)CCCn2nc(C3CC3)cc21.N#Cc1ccccc1Cn1cnc(C(N)=O)n1
InChIInChI=1S/C11H9N5O.C11H15N3O/c12-5-8-3-1-2-4-9(8)6-16-7-14-11(15-16)10(13)17;1-13-10-7-9(8-4-5-8)12-14(10)6-2-3-11(13)15/h1-4,7H,6H2,(H2,13,17);7-8H,2-6H2,1H3
InChIKeyWCGOATJFFGFXRP-UHFFFAOYSA-N
XLogP1.81
TPSA135.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;2-cyclopropyl-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one?
The IUPAC name of 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;2-cyclopropyl-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one (CID 145225698) is 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;2-cyclopropyl-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one.
What is the SMILES notation for 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;2-cyclopropyl-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one?
The canonical SMILES for 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;2-cyclopropyl-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one is CN1C(=O)CCCn2nc(C3CC3)cc21.N#Cc1ccccc1Cn1cnc(C(N)=O)n1.
What is the InChIKey of 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;2-cyclopropyl-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one?
The InChIKey is WCGOATJFFGFXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O.C11H15N3O/c12-5-8-3-1-2-4-9(8)6-16-7-14-11(15-16)10(13)17;1-13-10-7-9(8-4-5-8)12-14(10)6-2-3-11(13)15/h1-4,7H,6H2,(H2,13,17);7-8H,2-6H2,1H3.
What are the key properties of 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;2-cyclopropyl-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one?
1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;2-cyclopropyl-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one has a molecular weight of 432.49 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanophenyl)methyl]-1,2,4-triazole-3-carboxamide;2-cyclopropyl-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one is sourced from PubChem (CID 145225698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).