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

C13H19ClN2O — CID 103455647

IUPAC1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-2-one
SMILESCCc1nn(CC)c(CC(=O)C=C(C)C)c1Cl
InChIInChI=1S/C13H19ClN2O/c1-5-11-13(14)12(16(6-2)15-11)8-10(17)7-9(3)4/h7H,5-6,8H2,1-4H3
InChIKeyHLFNLEYYZKUXRY-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.20
Rot. Bonds5

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

1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-2-one (PubChem CID 103455647) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-2-one
PubChem CID103455647
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-2-one
SMILESCCc1nn(CC)c(CC(=O)C=C(C)C)c1Cl
InChIInChI=1S/C13H19ClN2O/c1-5-11-13(14)12(16(6-2)15-11)8-10(17)7-9(3)4/h7H,5-6,8H2,1-4H3
InChIKeyHLFNLEYYZKUXRY-UHFFFAOYSA-N
XLogP3.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.20
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

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CID 103458953
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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
5-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-1-amine
CID 79592019
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
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(1-methylimidazol-4-yl)ethanone
CID 107977055
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-ethylheptan-2-one
CID 115778515
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(cyclopenten-1-yl)ethanone
CID 103448183

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-2-one?
The IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-2-one (CID 103455647) is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-2-one.
What is the SMILES notation for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-2-one?
The canonical SMILES for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-2-one is CCc1nn(CC)c(CC(=O)C=C(C)C)c1Cl.
What is the InChIKey of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-2-one?
The InChIKey is HLFNLEYYZKUXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-5-11-13(14)12(16(6-2)15-11)8-10(17)7-9(3)4/h7H,5-6,8H2,1-4H3.
What are the key properties of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-2-one?
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-methylpent-3-en-2-one has a molecular weight of 254.76 g/mol, XLogP of 3.20, 5 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-methylpent-3-en-2-one is sourced from PubChem (CID 103455647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).