1-(2-butan-2-yl-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one

C14H20FN3O — CID 169134733

IUPAC1-(2-butan-2-yl-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCn2nc(C(C)CC)cc2C1C
InChIInChI=1S/C14H20FN3O/c1-5-9(2)12-8-13-11(4)17(14(19)10(3)15)6-7-18(13)16-12/h8-9,11H,3,5-7H2,1-2,4H3
InChIKeyJBKPGVVOOOVDNG-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.78
Rot. Bonds3

About 1-(2-butan-2-yl-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one

1-(2-butan-2-yl-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one (PubChem CID 169134733) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-(2-butan-2-yl-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-(2-butan-2-yl-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one
PubChem CID169134733
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name1-(2-butan-2-yl-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCn2nc(C(C)CC)cc2C1C
InChIInChI=1S/C14H20FN3O/c1-5-9(2)12-8-13-11(4)17(14(19)10(3)15)6-7-18(13)16-12/h8-9,11H,3,5-7H2,1-2,4H3
InChIKeyJBKPGVVOOOVDNG-UHFFFAOYSA-N
XLogP2.78
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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1-[3-[5-Propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone
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CID 143061623
(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)piperidine
CID 145285388
4-fluoro-2,6-di(propan-2-yl)-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
CID 153397758
(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-1-propan-2-yl-4-(trifluoromethyl)piperidine
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7-(difluoromethyl)-5-methyl-2-(2-methylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
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Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-yl-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-(2-butan-2-yl-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one (CID 169134733) is 1-(2-butan-2-yl-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-(2-butan-2-yl-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-(2-butan-2-yl-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCn2nc(C(C)CC)cc2C1C.
What is the InChIKey of 1-(2-butan-2-yl-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one?
The InChIKey is JBKPGVVOOOVDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-5-9(2)12-8-13-11(4)17(14(19)10(3)15)6-7-18(13)16-12/h8-9,11H,3,5-7H2,1-2,4H3.
What are the key properties of 1-(2-butan-2-yl-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one?
1-(2-butan-2-yl-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one has a molecular weight of 265.33 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-yl-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 169134733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).