1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazole-3-carboxamide;4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one

C15H19F2N7O2 — CID 159487912

IUPAC1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazole-3-carboxamide;4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one
SMILESNC(=O)c1ncn(CC2CC(F)(F)C2)n1.O=C1CCCn2nccc2N1
InChIInChI=1S/C8H10F2N4O.C7H9N3O/c9-8(10)1-5(2-8)3-14-4-12-7(13-14)6(11)15;11-7-2-1-5-10-6(9-7)3-4-8-10/h4-5H,1-3H2,(H2,11,15);3-4H,1-2,5H2,(H,9,11)
InChIKeyLXUWUJSYBBXRSN-UHFFFAOYSA-N
MW367.36 g/mol
LogP1.04
Rot. Bonds3

About 1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazole-3-carboxamide;4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one

1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazole-3-carboxamide;4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one (PubChem CID 159487912) has the molecular formula C15H19F2N7O2 and a molecular weight of 367.36 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazole-3-carboxamide;4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one.

Molecular Properties

Compound Name1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazole-3-carboxamide;4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one
PubChem CID159487912
Molecular FormulaC15H19F2N7O2
Molecular Weight367.36 g/mol
Exact Mass367.16
IUPAC Name1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazole-3-carboxamide;4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one
SMILESNC(=O)c1ncn(CC2CC(F)(F)C2)n1.O=C1CCCn2nccc2N1
InChIInChI=1S/C8H10F2N4O.C7H9N3O/c9-8(10)1-5(2-8)3-14-4-12-7(13-14)6(11)15;11-7-2-1-5-10-6(9-7)3-4-8-10/h4-5H,1-3H2,(H2,11,15);3-4H,1-2,5H2,(H,9,11)
InChIKeyLXUWUJSYBBXRSN-UHFFFAOYSA-N
XLogP1.04
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3,3-difluorocyclobutyl)methyl]-N-(2,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)-1,2,4-triazole-3-carboxamide
CID 124178956
(5S)-N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 124179095
N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[[3-(trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxamide
CID 124179277
1-[(3,3-difluorocyclobutyl)methyl]-N-[2-methyl-4-(2-methylpropyl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
CID 132183463
N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 140764635
4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;5-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 145225028
1-[(3,4-difluorocyclohexa-1,3-dien-1-yl)methyl]-N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
CID 155480165
N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[1-[3-(trifluoromethyl)cyclobutyl]ethenyl]-1,2,4-triazole-3-carboxamide
CID 155480698
N-(4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl)-1-[[3-(trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxamide
CID 156283384
N-[(6S)-5-methylidene-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[[3-(trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxamide
CID 163687496
(1-Fluorocyclobutyl)-[3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-8-yl]methanone
CID 131685311
1-[(4,4-Difluorocyclohexyl)methyl]-1,2,4-triazole-3-carboxamide;4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one
CID 157566265

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazole-3-carboxamide;4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one?
The IUPAC name of 1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazole-3-carboxamide;4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one (CID 159487912) is 1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazole-3-carboxamide;4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one.
What is the SMILES notation for 1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazole-3-carboxamide;4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one?
The canonical SMILES for 1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazole-3-carboxamide;4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one is NC(=O)c1ncn(CC2CC(F)(F)C2)n1.O=C1CCCn2nccc2N1.
What is the InChIKey of 1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazole-3-carboxamide;4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one?
The InChIKey is LXUWUJSYBBXRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N4O.C7H9N3O/c9-8(10)1-5(2-8)3-14-4-12-7(13-14)6(11)15;11-7-2-1-5-10-6(9-7)3-4-8-10/h4-5H,1-3H2,(H2,11,15);3-4H,1-2,5H2,(H,9,11).
What are the key properties of 1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazole-3-carboxamide;4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one?
1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazole-3-carboxamide;4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one has a molecular weight of 367.36 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluorocyclobutyl)methyl]-1,2,4-triazole-3-carboxamide;4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-5-one is sourced from PubChem (CID 159487912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).