1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethylhex-3-en-2-one

C15H23ClN2O — CID 103458953

IUPAC1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethylhex-3-en-2-one
SMILESCCC(=CC(=O)Cc1c(Cl)c(CC)nn1CC)CC
InChIInChI=1S/C15H23ClN2O/c1-5-11(6-2)9-12(19)10-14-15(16)13(7-3)17-18(14)8-4/h9H,5-8,10H2,1-4H3
InChIKeyHVMROFSFDHJYFM-UHFFFAOYSA-N
MW282.81 g/mol
LogP3.98
Rot. Bonds7

About 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethylhex-3-en-2-one

1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethylhex-3-en-2-one (PubChem CID 103458953) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethylhex-3-en-2-one.

Molecular Properties

Compound Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethylhex-3-en-2-one
PubChem CID103458953
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethylhex-3-en-2-one
SMILESCCC(=CC(=O)Cc1c(Cl)c(CC)nn1CC)CC
InChIInChI=1S/C15H23ClN2O/c1-5-11(6-2)9-12(19)10-14-15(16)13(7-3)17-18(14)8-4/h9H,5-8,10H2,1-4H3
InChIKeyHVMROFSFDHJYFM-UHFFFAOYSA-N
XLogP3.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethylhex-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-2-one
CID 103455647
1-amino-3-(4-chloro-1,3-diethylpyrazol-5-yl)propan-2-one
CID 116548422
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(diethylamino)butan-2-one
CID 79077087
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458608
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-(ethylamino)propan-2-one
CID 116562558
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-methoxy-4-methylpentan-2-one
CID 116708338
4-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-3,3,4-trimethylpentan-2-one
CID 116573649
8-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)octan-2-one
CID 116551505
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-ethylheptan-2-one
CID 115778515
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(1-methylimidazol-4-yl)ethanone
CID 107977055
5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-1-amine
CID 79592019
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4,6,6-trimethylheptan-2-one
CID 115778561

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethylhex-3-en-2-one?
The IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethylhex-3-en-2-one (CID 103458953) is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethylhex-3-en-2-one.
What is the SMILES notation for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethylhex-3-en-2-one?
The canonical SMILES for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethylhex-3-en-2-one is CCC(=CC(=O)Cc1c(Cl)c(CC)nn1CC)CC.
What is the InChIKey of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethylhex-3-en-2-one?
The InChIKey is HVMROFSFDHJYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-5-11(6-2)9-12(19)10-14-15(16)13(7-3)17-18(14)8-4/h9H,5-8,10H2,1-4H3.
What are the key properties of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethylhex-3-en-2-one?
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethylhex-3-en-2-one has a molecular weight of 282.81 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-ethylhex-3-en-2-one is sourced from PubChem (CID 103458953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).