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

C14H20FN3O — CID 176827691

IUPAC1-(2-tert-butyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1Cc2cc(C(C)(C)C)nn2CC1C
InChIInChI=1S/C14H20FN3O/c1-9-7-18-11(6-12(16-18)14(3,4)5)8-17(9)13(19)10(2)15/h6,9H,2,7-8H2,1,3-5H3
InChIKeyGQNXJBKUGIDDLR-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.39
Rot. Bonds1

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

1-(2-tert-butyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one (PubChem CID 176827691) has the molecular formula C14H20FN3O and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-(2-tert-butyl-6-methyl-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-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one
PubChem CID176827691
Molecular FormulaC14H20FN3O
Molecular Weight265.33 g/mol
Exact Mass265.16
IUPAC Name1-(2-tert-butyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1Cc2cc(C(C)(C)C)nn2CC1C
InChIInChI=1S/C14H20FN3O/c1-9-7-18-11(6-12(16-18)14(3,4)5)8-17(9)13(19)10(2)15/h6,9H,2,7-8H2,1,3-5H3
InChIKeyGQNXJBKUGIDDLR-UHFFFAOYSA-N
XLogP2.39
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-6-methyl-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-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one (CID 176827691) is 1-(2-tert-butyl-6-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-tert-butyl-6-methyl-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-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1Cc2cc(C(C)(C)C)nn2CC1C.
What is the InChIKey of 1-(2-tert-butyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one?
The InChIKey is GQNXJBKUGIDDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O/c1-9-7-18-11(6-12(16-18)14(3,4)5)8-17(9)13(19)10(2)15/h6,9H,2,7-8H2,1,3-5H3.
What are the key properties of 1-(2-tert-butyl-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one?
1-(2-tert-butyl-6-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 2.39, 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-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 176827691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).