1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione

C12H11ClN2O2S — CID 102801743

IUPAC1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
SMILESCc1nn(C)cc1C(=O)CC(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H11ClN2O2S/c1-7-8(6-15(2)14-7)9(16)5-10(17)11-3-4-12(13)18-11/h3-4,6H,5H2,1-2H3
InChIKeyCHKWYVSZEYZXHD-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.90
Rot. Bonds4

About 1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione

1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione (PubChem CID 102801743) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
PubChem CID102801743
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
SMILESCc1nn(C)cc1C(=O)CC(=O)c1ccc(Cl)s1
InChIInChI=1S/C12H11ClN2O2S/c1-7-8(6-15(2)14-7)9(16)5-10(17)11-3-4-12(13)18-11/h3-4,6H,5H2,1-2H3
InChIKeyCHKWYVSZEYZXHD-UHFFFAOYSA-N
XLogP2.90
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(5-chlorothiophen-2-yl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802864
1-(5-chlorothiophen-2-yl)-3-(1-methylimidazol-4-yl)propane-1,3-dione
CID 107972662
1-(4-bromo-2-chlorophenyl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
CID 102801790
methyl 1,3-dimethylpyrazole-4-carboxylate
CID 12654287
1-(5-chlorothiophen-2-yl)butane-1,3-dione
CID 43439048
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-(5-chlorothiophen-2-yl)ethanone
CID 114979264
1-(1,3-dimethylpyrazol-4-yl)-3-(5-methylfuran-2-yl)propane-1,3-dione
CID 102801723
1-(5-chlorothiophen-2-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063130
2-(3,4-dichlorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802703
methyl 4-(5-chlorothiophen-2-yl)-2,4-dioxobutanoate
CID 4962746
1-(5-chlorothiophen-2-yl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063611
4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid
CID 83091303

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione (CID 102801743) is 1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione is Cc1nn(C)cc1C(=O)CC(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione?
The InChIKey is CHKWYVSZEYZXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-7-8(6-15(2)14-7)9(16)5-10(17)11-3-4-12(13)18-11/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione?
1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione has a molecular weight of 282.75 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)propane-1,3-dione is sourced from PubChem (CID 102801743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).