5-[(2-fluoro-2-methylcyclopropyl)methyl]-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

C19H22FN3O2 — CID 158478677

IUPAC5-[(2-fluoro-2-methylcyclopropyl)methyl]-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCC1(F)CC1CN1CCCn2nc(COc3ccccc3)cc2C1=O
InChIInChI=1S/C19H22FN3O2/c1-19(20)11-14(19)12-22-8-5-9-23-17(18(22)24)10-15(21-23)13-25-16-6-3-2-4-7-16/h2-4,6-7,10,14H,5,8-9,11-13H2,1H3
InChIKeyKTYZAHHVFKURQP-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.06
Rot. Bonds5

About 5-[(2-fluoro-2-methylcyclopropyl)methyl]-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one

5-[(2-fluoro-2-methylcyclopropyl)methyl]-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (PubChem CID 158478677) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 5-[(2-fluoro-2-methylcyclopropyl)methyl]-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.

Molecular Properties

Compound Name5-[(2-fluoro-2-methylcyclopropyl)methyl]-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
PubChem CID158478677
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name5-[(2-fluoro-2-methylcyclopropyl)methyl]-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
SMILESCC1(F)CC1CN1CCCn2nc(COc3ccccc3)cc2C1=O
InChIInChI=1S/C19H22FN3O2/c1-19(20)11-14(19)12-22-8-5-9-23-17(18(22)24)10-15(21-23)13-25-16-6-3-2-4-7-16/h2-4,6-7,10,14H,5,8-9,11-13H2,1H3
InChIKeyKTYZAHHVFKURQP-UHFFFAOYSA-N
XLogP3.06
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-fluoro-2-methylcyclopropyl)methyl]-7-methyl-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 157055503
5-cyclohexyl-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-cyclopentyl-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(cyclopropylmethyl)-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one;5-[[(1R)-2-fluoro-2-methylcyclopropyl]methyl]-2-[(3-fluorophenoxy)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-[[(1S)-2-fluoro-2-methylcyclopropyl]methyl]-2-[(3-fluorophenoxy)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-[(2-fluoro-2-methylcyclopropyl)methyl]-7-methyl-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-[[(1R)-2-fluoro-2-methylcyclopropyl]methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(4-methylcyclohexyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 158554375
5-[(2,2-difluorocyclopropyl)methyl]-7-methyl-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 72703189
5-[(4,4-difluorooxetan-2-yl)methyl]-2-[(3-fluorophenoxy)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 123733966
5-[(4-fluorophenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 123625077
2-(phenoxymethyl)-5-[(1S)-1-phenylethyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 123597967
5-[(3-fluoro-5-methylphenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 157264643
7-[(2,2-difluorocyclopropyl)methyl]-2-(phenoxymethyl)-6,8,9,10-tetrahydro-4H-pyrazolo[1,5-g][1,3,7]oxadiazonine
CID 162592822
5-[(2,3-difluorophenyl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 123551618
5-[(2R)-2-bicyclo[2.2.1]heptanyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;bis(5-cyclohexyl-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one);5-cyclopentyl-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-(cyclopropylmethyl)-8,8-dimethyl-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a][1,4]diazepin-4-one;5-(cyclopropylmethyl)-7-methyl-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one;5-(cyclopropylmethyl)-8-methyl-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one;5-[[(1R)-2-fluoro-2-methylcyclopropyl]methyl]-2-[(3-fluorophenoxy)methyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;5-[(2-fluoro-2-methylcyclopropyl)methyl]-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one
CID 161192267
5-(3-methyl-2-pyridinyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973971
5-[(4-ethylpyrimidin-2-yl)methyl]-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 158598241

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluoro-2-methylcyclopropyl)methyl]-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The IUPAC name of 5-[(2-fluoro-2-methylcyclopropyl)methyl]-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one (CID 158478677) is 5-[(2-fluoro-2-methylcyclopropyl)methyl]-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one.
What is the SMILES notation for 5-[(2-fluoro-2-methylcyclopropyl)methyl]-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The canonical SMILES for 5-[(2-fluoro-2-methylcyclopropyl)methyl]-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is CC1(F)CC1CN1CCCn2nc(COc3ccccc3)cc2C1=O.
What is the InChIKey of 5-[(2-fluoro-2-methylcyclopropyl)methyl]-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
The InChIKey is KTYZAHHVFKURQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-19(20)11-14(19)12-22-8-5-9-23-17(18(22)24)10-15(21-23)13-25-16-6-3-2-4-7-16/h2-4,6-7,10,14H,5,8-9,11-13H2,1H3.
What are the key properties of 5-[(2-fluoro-2-methylcyclopropyl)methyl]-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one?
5-[(2-fluoro-2-methylcyclopropyl)methyl]-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one has a molecular weight of 343.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluoro-2-methylcyclopropyl)methyl]-2-(phenoxymethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepin-4-one is sourced from PubChem (CID 158478677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).