benzene;1-(7-fluoro-7-methyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)but-3-en-1-one;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one

C24H29FN6O2 — CID 142375286

IUPACbenzene;1-(7-fluoro-7-methyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)but-3-en-1-one;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
SMILESC=CCC(=O)c1nc2n(n1)CCC2(C)F.CN1C(=O)CCCn2nccc21.c1ccccc1
InChIInChI=1S/C10H12FN3O.C8H11N3O.C6H6/c1-3-4-7(15)8-12-9-10(2,11)5-6-14(9)13-8;1-10-7-4-5-9-11(7)6-2-3-8(10)12;1-2-4-6-5-3-1/h3H,1,4-6H2,2H3;4-5H,2-3,6H2,1H3;1-6H
InChIKeyKVJPSKQGGFLPAL-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.95
Rot. Bonds3

About benzene;1-(7-fluoro-7-methyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)but-3-en-1-one;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one

benzene;1-(7-fluoro-7-methyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)but-3-en-1-one;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one (PubChem CID 142375286) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is benzene;1-(7-fluoro-7-methyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)but-3-en-1-one;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one.

Molecular Properties

Compound Namebenzene;1-(7-fluoro-7-methyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)but-3-en-1-one;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
PubChem CID142375286
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Namebenzene;1-(7-fluoro-7-methyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)but-3-en-1-one;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
SMILESC=CCC(=O)c1nc2n(n1)CCC2(C)F.CN1C(=O)CCCn2nccc21.c1ccccc1
InChIInChI=1S/C10H12FN3O.C8H11N3O.C6H6/c1-3-4-7(15)8-12-9-10(2,11)5-6-14(9)13-8;1-10-7-4-5-9-11(7)6-2-3-8(10)12;1-2-4-6-5-3-1/h3H,1,4-6H2,2H3;4-5H,2-3,6H2,1H3;1-6H
InChIKeyKVJPSKQGGFLPAL-UHFFFAOYSA-N
XLogP3.95
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzene;1-(7-fluoro-7-methyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)but-3-en-1-one;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one with MolForge

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Related Compounds

6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide;ethane;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;propane
CID 145225030
5-benzyl-1H-1,2,4-triazole-3-carboxamide;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
CID 145408010
4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;spiro[4,6-dihydropyrrolo[1,2-c]triazole-5,1'-cyclopentane]-3-carboxamide
CID 145225092
4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;5-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
CID 145225692
1-benzyl-1,2,4-triazole-3-carboxamide;2-(2,2-difluorocyclopropyl)-4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one
CID 145225512
4,6-dimethyl-6,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-5-one;ethane
CID 145225486
N-(1,3-dimethyl-6-oxopiperidin-3-yl)-2-(2-phenylethyl)pyrazole-3-carboxamide
CID 166307911
1-methylpyrrolidin-2-one;1,8-naphthyridine
CID 67888040
1-[2-[(3,5-difluorophenyl)methyl]-4-methylidene-3,5-dihydropyridazin-6-yl]-2-methylprop-2-en-1-one;2,4-dimethyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one;ethane;molecular hydrogen
CID 145225202
1-[(4Z)-5-phenylhepta-1,4-dien-4-yl]pyrrolidin-2-one
CID 132821455
(7S)-7-(2-fluorophenyl)-N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 134607436
1-(2-prop-2-enylpyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 84772336

Frequently Asked Questions

What is the IUPAC name of benzene;1-(7-fluoro-7-methyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)but-3-en-1-one;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one?
The IUPAC name of benzene;1-(7-fluoro-7-methyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)but-3-en-1-one;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one (CID 142375286) is benzene;1-(7-fluoro-7-methyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)but-3-en-1-one;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one.
What is the SMILES notation for benzene;1-(7-fluoro-7-methyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)but-3-en-1-one;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one?
The canonical SMILES for benzene;1-(7-fluoro-7-methyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)but-3-en-1-one;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one is C=CCC(=O)c1nc2n(n1)CCC2(C)F.CN1C(=O)CCCn2nccc21.c1ccccc1.
What is the InChIKey of benzene;1-(7-fluoro-7-methyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)but-3-en-1-one;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one?
The InChIKey is KVJPSKQGGFLPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O.C8H11N3O.C6H6/c1-3-4-7(15)8-12-9-10(2,11)5-6-14(9)13-8;1-10-7-4-5-9-11(7)6-2-3-8(10)12;1-2-4-6-5-3-1/h3H,1,4-6H2,2H3;4-5H,2-3,6H2,1H3;1-6H.
What are the key properties of benzene;1-(7-fluoro-7-methyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)but-3-en-1-one;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one?
benzene;1-(7-fluoro-7-methyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)but-3-en-1-one;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one has a molecular weight of 452.53 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-(7-fluoro-7-methyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl)but-3-en-1-one;4-methyl-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-5-one is sourced from PubChem (CID 142375286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).