1-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one

C8H9ClN2O — CID 103453544

IUPAC1-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one
SMILESC=CC(=O)c1c(Cl)cnn1CC
InChIInChI=1S/C8H9ClN2O/c1-3-7(12)8-6(9)5-10-11(8)4-2/h3,5H,1,4H2,2H3
InChIKeySQCWFCMHRNHKNA-UHFFFAOYSA-N
MW184.63 g/mol
LogP1.93
Rot. Bonds3

About 1-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one

1-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one (PubChem CID 103453544) has the molecular formula C8H9ClN2O and a molecular weight of 184.63 g/mol. Its IUPAC name is 1-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one
PubChem CID103453544
Molecular FormulaC8H9ClN2O
Molecular Weight184.63 g/mol
Exact Mass184.04
IUPAC Name1-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one
SMILESC=CC(=O)c1c(Cl)cnn1CC
InChIInChI=1S/C8H9ClN2O/c1-3-7(12)8-6(9)5-10-11(8)4-2/h3,5H,1,4H2,2H3
InChIKeySQCWFCMHRNHKNA-UHFFFAOYSA-N
XLogP1.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 51.93
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-chloro-1-ethyl-N-prop-2-enylpyrazole-5-carboxamide
CID 19477175
1-(4-chloro-1-ethylpyrazol-5-yl)-2-propylpentan-1-one
CID 115803895
4-amino-1-(4-chloro-1-ethylpyrazol-5-yl)-2-methylbutan-1-one
CID 114670411
(4-aminophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone
CID 114668108
(4-chloro-1-ethylpyrazol-5-yl)-(1,3-diethylpyrazol-5-yl)methanone
CID 105130314
(4-amino-3,5-dichlorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanone
CID 114671121
4-chloro-1-ethylpyrazole-5-carboximidamide
CID 83874157
1-(4-chloro-1-ethylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one
CID 115803878
(4-chloro-1-ethylpyrazol-5-yl)-(2-fluoro-4-methylphenyl)methanone
CID 115803927
2-(aminomethyl)-1-(4-chloro-1-ethylpyrazol-5-yl)pentan-1-one
CID 114669423
4-chloro-1-ethyl-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19477226
(4-chloro-1-ethylpyrazol-5-yl)-(2,5-dichlorothiophen-3-yl)methanone
CID 107967804

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one (CID 103453544) is 1-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one is C=CC(=O)c1c(Cl)cnn1CC.
What is the InChIKey of 1-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one?
The InChIKey is SQCWFCMHRNHKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O/c1-3-7(12)8-6(9)5-10-11(8)4-2/h3,5H,1,4H2,2H3.
What are the key properties of 1-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one?
1-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one has a molecular weight of 184.63 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethylpyrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 103453544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).