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

C13H18FN3O — CID 176702931

IUPAC1-(2-tert-butyl-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)(C)C)cc2C1
InChIInChI=1S/C13H18FN3O/c1-9(14)12(18)16-5-6-17-10(8-16)7-11(15-17)13(2,3)4/h7H,1,5-6,8H2,2-4H3
InChIKeyRFOQLHXVSUTXJL-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.01
Rot. Bonds1

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

1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one (PubChem CID 176702931) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one
PubChem CID176702931
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name1-(2-tert-butyl-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)(C)C)cc2C1
InChIInChI=1S/C13H18FN3O/c1-9(14)12(18)16-5-6-17-10(8-16)7-11(15-17)13(2,3)4/h7H,1,5-6,8H2,2-4H3
InChIKeyRFOQLHXVSUTXJL-UHFFFAOYSA-N
XLogP2.01
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.01
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

(3-Tert-butyl-1-methylpyrazol-5-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
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2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 3437189
1-[4-(1,3-Diethylpyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23557459
N,N-dimethyl-2-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 130210328
1-[3-[5-Propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone
CID 134331553
1-[2-Methyl-4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 134331599
2-[3,5-Di(propan-2-yl)pyrazol-1-yl]-1-[4-(5-fluorocyclohepta-1,3,6-trien-1-yl)piperazin-1-yl]ethanone
CID 143061623
2-Tert-butyl-4-fluoro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 154617848
7-(difluoromethyl)-5-methyl-2-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 162779243
1-[4-[3-Tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 167271371
4-(5-Tert-butyl-3-methylpyrazol-1-yl)-1-(2-fluoroethyl)piperidine
CID 167271876
1-(2,6-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one
CID 169134154

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one (CID 176702931) is 1-(2-tert-butyl-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-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-(2-tert-butyl-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)(C)C)cc2C1.
What is the InChIKey of 1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one?
The InChIKey is RFOQLHXVSUTXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-9(14)12(18)16-5-6-17-10(8-16)7-11(15-17)13(2,3)4/h7H,1,5-6,8H2,2-4H3.
What are the key properties of 1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one?
1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one has a molecular weight of 251.30 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 176702931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).