ethane;1-(2-ethyl-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one

C15H25N3O — CID 176701663

IUPACethane;1-(2-ethyl-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)n2nc(CC)cc2C1C.CC
InChIInChI=1S/C13H19N3O.C2H6/c1-5-11-7-12-10(4)15(13(17)6-2)8-9(3)16(12)14-11;1-2/h6-7,9-10H,2,5,8H2,1,3-4H3;1-2H3
InChIKeyDFDAQPCMCYBOFV-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.12
Rot. Bonds2

About ethane;1-(2-ethyl-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one

ethane;1-(2-ethyl-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one (PubChem CID 176701663) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is ethane;1-(2-ethyl-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Nameethane;1-(2-ethyl-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one
PubChem CID176701663
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Nameethane;1-(2-ethyl-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)n2nc(CC)cc2C1C.CC
InChIInChI=1S/C13H19N3O.C2H6/c1-5-11-7-12-10(4)15(13(17)6-2)8-9(3)16(12)14-11;1-2/h6-7,9-10H,2,5,8H2,1,3-4H3;1-2H3
InChIKeyDFDAQPCMCYBOFV-UHFFFAOYSA-N
XLogP3.12
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.12
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 ethane;1-(2-ethyl-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one?
The IUPAC name of 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) is ethane;1-(2-ethyl-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one.
What is the SMILES notation for ethane;1-(2-ethyl-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one?
The canonical SMILES for ethane;1-(2-ethyl-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one is C=CC(=O)N1CC(C)n2nc(CC)cc2C1C.CC.
What is the InChIKey of ethane;1-(2-ethyl-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one?
The InChIKey is DFDAQPCMCYBOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O.C2H6/c1-5-11-7-12-10(4)15(13(17)6-2)8-9(3)16(12)14-11;1-2/h6-7,9-10H,2,5,8H2,1,3-4H3;1-2H3.
What are the key properties of ethane;1-(2-ethyl-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one?
ethane;1-(2-ethyl-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one has a molecular weight of 263.38 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-ethyl-4,7-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 176701663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).