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

C12H11BrN2OS — CID 4767244

IUPAC1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)cc1C=CC(=O)c1ccc(Br)s1
InChIInChI=1S/C12H11BrN2OS/c1-8-9(7-15(2)14-8)3-4-10(16)11-5-6-12(13)17-11/h3-7H,1-2H3
InChIKeySAWXWMJXJZTVSY-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.45
Rot. Bonds3

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

1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 4767244) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
PubChem CID4767244
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
SMILESCc1nn(C)cc1C=CC(=O)c1ccc(Br)s1
InChIInChI=1S/C12H11BrN2OS/c1-8-9(7-15(2)14-8)3-4-10(16)11-5-6-12(13)17-11/h3-7H,1-2H3
InChIKeySAWXWMJXJZTVSY-UHFFFAOYSA-N
XLogP3.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one (CID 4767244) is 1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one is Cc1nn(C)cc1C=CC(=O)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is SAWXWMJXJZTVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c1-8-9(7-15(2)14-8)3-4-10(16)11-5-6-12(13)17-11/h3-7H,1-2H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one?
1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 311.20 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-3-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 4767244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).