2-fluoro-1-(2,4,7-trimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one

C12H16FN3O — CID 176702095

IUPAC2-fluoro-1-(2,4,7-trimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one
SMILESC=C(F)C(=O)N1CC(C)n2nc(C)cc2C1C
InChIInChI=1S/C12H16FN3O/c1-7-5-11-10(4)15(12(17)9(3)13)6-8(2)16(11)14-7/h5,8,10H,3,6H2,1-2,4H3
InChIKeyMEPWQQRUXCBBFA-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.14
Rot. Bonds1

About 2-fluoro-1-(2,4,7-trimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one

2-fluoro-1-(2,4,7-trimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one (PubChem CID 176702095) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-fluoro-1-(2,4,7-trimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-(2,4,7-trimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one
PubChem CID176702095
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name2-fluoro-1-(2,4,7-trimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one
SMILESC=C(F)C(=O)N1CC(C)n2nc(C)cc2C1C
InChIInChI=1S/C12H16FN3O/c1-7-5-11-10(4)15(12(17)9(3)13)6-8(2)16(11)14-7/h5,8,10H,3,6H2,1-2,4H3
InChIKeyMEPWQQRUXCBBFA-UHFFFAOYSA-N
XLogP2.14
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.14
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

ethane;1-(2-ethyl-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one
CID 176701663
1-(2-tert-butyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one
CID 176827691
1-[2-(3-chlorophenyl)-5-methylmorpholin-4-yl]-2-fluoroprop-2-en-1-one
CID 166417422
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 115491804
2-[2-(2,5-dimethylpyrazol-3-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 169113695
(3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
CID 97005046
2-cyclopropyl-N-(5-fluoropyrimidin-2-yl)-N,5-dimethylpyrazole-3-carboxamide
CID 166310810
2-fluoro-1-[(6R)-6-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 166430879
(3,5-dimethylpiperidin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 56725204
(2-ethyl-5-methylpyrazol-3-yl)-(2-methylpiperazin-1-yl)methanone
CID 66120880
1-cyclohexyl-3-methyl-5-prop-1-en-2-ylpyrazole
CID 170214162
5-methyl-2-(2-methylprop-2-enyl)pyrazole-3-carboxylic acid
CID 82280773

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(2,4,7-trimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-(2,4,7-trimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one (CID 176702095) is 2-fluoro-1-(2,4,7-trimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-(2,4,7-trimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-(2,4,7-trimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one is C=C(F)C(=O)N1CC(C)n2nc(C)cc2C1C.
What is the InChIKey of 2-fluoro-1-(2,4,7-trimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one?
The InChIKey is MEPWQQRUXCBBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-7-5-11-10(4)15(12(17)9(3)13)6-8(2)16(11)14-7/h5,8,10H,3,6H2,1-2,4H3.
What are the key properties of 2-fluoro-1-(2,4,7-trimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one?
2-fluoro-1-(2,4,7-trimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one has a molecular weight of 237.28 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(2,4,7-trimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 176702095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).