(E)-1-(5-chlorothiophen-2-yl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one

C12H11ClN2OS — CID 6031997

IUPAC(E)-1-(5-chlorothiophen-2-yl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1c(/C=C/C(=O)c2ccc(Cl)s2)cnn1C
InChIInChI=1S/C12H11ClN2OS/c1-8-9(7-14-15(8)2)3-4-10(16)11-5-6-12(13)17-11/h3-7H,1-2H3/b4-3+
InChIKeyODMZSKOTYRCWSM-ONEGZZNKSA-N
MW266.75 g/mol
LogP3.34
Rot. Bonds3

About (E)-1-(5-chlorothiophen-2-yl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one

(E)-1-(5-chlorothiophen-2-yl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 6031997) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is (E)-1-(5-chlorothiophen-2-yl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chlorothiophen-2-yl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID6031997
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name(E)-1-(5-chlorothiophen-2-yl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1c(/C=C/C(=O)c2ccc(Cl)s2)cnn1C
InChIInChI=1S/C12H11ClN2OS/c1-8-9(7-14-15(8)2)3-4-10(16)11-5-6-12(13)17-11/h3-7H,1-2H3/b4-3+
InChIKeyODMZSKOTYRCWSM-ONEGZZNKSA-N
XLogP3.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-(2-thienyl)-2-propen-1-one
CID 6162770
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-(5-ethylthiophen-2-yl)prop-2-en-1-one
CID 6261005
(E)-3-(1,5-dimethylpyrazol-4-yl)-1-thiophen-2-ylprop-2-en-1-one
CID 5376739
1-(2-thienyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-propen-1-one
CID 5998314
5-chloro-N-((4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methyl)thiophene-2-carboxamide
CID 91629664
5-Chloro-4-(4-chloro-1-methyl-1h-pyrazole-5-yl)thiophene-2-carbaldehyde
CID 126504370
N-[(5-chlorothiophen-2-yl)methyl]-1,5-dimethylpyrazole-4-carboxamide
CID 33178943
N-[2-(5-chlorothiophen-2-yl)ethyl]-1,5-dimethylpyrazole-4-carboxamide
CID 47226856
5-[2-[5-Chloro-4-[2-(1-methylpyrazol-3-yl)ethynyl]thiophen-2-yl]-2-oxoethyl]-1-(2,2-difluoroethyl)-3-fluoropyridin-2-one
CID 167627350
1-(3-Chlorothiophen-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 176258643
(e)-3-(3,5-Dimethyl-1h-pyrazol-1-yl)-1-(thiophen2-yl)prop-2-en-1-one
CID 167993242
5-Chloro-4-(1-methyl-1h-pyrazol-5-yl)thiophene-2-carbaldehyde
CID 172914377

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-chlorothiophen-2-yl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one (CID 6031997) is (E)-1-(5-chlorothiophen-2-yl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chlorothiophen-2-yl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chlorothiophen-2-yl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one is Cc1c(/C=C/C(=O)c2ccc(Cl)s2)cnn1C.
What is the InChIKey of (E)-1-(5-chlorothiophen-2-yl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is ODMZSKOTYRCWSM-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c1-8-9(7-14-15(8)2)3-4-10(16)11-5-6-12(13)17-11/h3-7H,1-2H3/b4-3+.
What are the key properties of (E)-1-(5-chlorothiophen-2-yl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(5-chlorothiophen-2-yl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 266.75 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chlorothiophen-2-yl)-3-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 6031997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).