5-ethyl-1-(2-methylpyrazol-3-yl)hept-4-en-3-one

C13H20N2O — CID 103458670

IUPAC5-ethyl-1-(2-methylpyrazol-3-yl)hept-4-en-3-one
SMILESCCC(=CC(=O)CCc1ccnn1C)CC
InChIInChI=1S/C13H20N2O/c1-4-11(5-2)10-13(16)7-6-12-8-9-14-15(12)3/h8-10H,4-7H2,1-3H3
InChIKeyFDDACGVCIHMBCC-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.67
Rot. Bonds6

About 5-ethyl-1-(2-methylpyrazol-3-yl)hept-4-en-3-one

5-ethyl-1-(2-methylpyrazol-3-yl)hept-4-en-3-one (PubChem CID 103458670) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 5-ethyl-1-(2-methylpyrazol-3-yl)hept-4-en-3-one.

Molecular Properties

Compound Name5-ethyl-1-(2-methylpyrazol-3-yl)hept-4-en-3-one
PubChem CID103458670
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name5-ethyl-1-(2-methylpyrazol-3-yl)hept-4-en-3-one
SMILESCCC(=CC(=O)CCc1ccnn1C)CC
InChIInChI=1S/C13H20N2O/c1-4-11(5-2)10-13(16)7-6-12-8-9-14-15(12)3/h8-10H,4-7H2,1-3H3
InChIKeyFDDACGVCIHMBCC-UHFFFAOYSA-N
XLogP2.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.67
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

4-ethyl-1-(2-methylpyrazol-3-yl)hexan-3-one
CID 103024188
4-(2-methylpyrazol-3-yl)-1-(prop-2-enylamino)butan-2-one
CID 103023911
1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one
CID 103024265
5-amino-4,4,5-trimethyl-1-(2-methylpyrazol-3-yl)hexan-3-one
CID 103023752
11-(2-methylpyrazol-3-yl)undecanoic acid
CID 10778184
1-(4-methylphenyl)-4-(2-methylpyrazol-3-yl)butan-2-one
CID 103007359
4-ethyl-1-(2-methyl-1,2,4-triazol-3-yl)hex-3-en-2-one
CID 103458861
1-bromo-7-(2-methylpyrazol-3-yl)heptan-4-one
CID 106798885
4-methyl-1-(2-methylpyrazol-3-yl)-4-methylsulfonylpentan-3-one
CID 103024248
1-(1-methylpyrazol-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103007529
1-(3-bicyclo[3.1.0]hexanyl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103024286
1-(furan-2-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103007384

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-(2-methylpyrazol-3-yl)hept-4-en-3-one?
The IUPAC name of 5-ethyl-1-(2-methylpyrazol-3-yl)hept-4-en-3-one (CID 103458670) is 5-ethyl-1-(2-methylpyrazol-3-yl)hept-4-en-3-one.
What is the SMILES notation for 5-ethyl-1-(2-methylpyrazol-3-yl)hept-4-en-3-one?
The canonical SMILES for 5-ethyl-1-(2-methylpyrazol-3-yl)hept-4-en-3-one is CCC(=CC(=O)CCc1ccnn1C)CC.
What is the InChIKey of 5-ethyl-1-(2-methylpyrazol-3-yl)hept-4-en-3-one?
The InChIKey is FDDACGVCIHMBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-4-11(5-2)10-13(16)7-6-12-8-9-14-15(12)3/h8-10H,4-7H2,1-3H3.
What are the key properties of 5-ethyl-1-(2-methylpyrazol-3-yl)hept-4-en-3-one?
5-ethyl-1-(2-methylpyrazol-3-yl)hept-4-en-3-one has a molecular weight of 220.32 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-(2-methylpyrazol-3-yl)hept-4-en-3-one is sourced from PubChem (CID 103458670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).