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

C13H14N2O3S2 — CID 167816958

IUPAC(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(5-methylsulfonylthiophen-2-yl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc(S(C)(=O)=O)s2)cnn1C
InChIInChI=1S/C13H14N2O3S2/c1-9-11(8-14-15(9)2)12(16)6-4-10-5-7-13(19-10)20(3,17)18/h4-8H,1-3H3/b6-4+
InChIKeyDPRYGGHZYFRKCT-GQCTYLIASA-N
MW310.40 g/mol
LogP2.09
Rot. Bonds4

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

(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(5-methylsulfonylthiophen-2-yl)prop-2-en-1-one (PubChem CID 167816958) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(5-methylsulfonylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(5-methylsulfonylthiophen-2-yl)prop-2-en-1-one
PubChem CID167816958
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(5-methylsulfonylthiophen-2-yl)prop-2-en-1-one
SMILESCc1c(C(=O)/C=C/c2ccc(S(C)(=O)=O)s2)cnn1C
InChIInChI=1S/C13H14N2O3S2/c1-9-11(8-14-15(9)2)12(16)6-4-10-5-7-13(19-10)20(3,17)18/h4-8H,1-3H3/b6-4+
InChIKeyDPRYGGHZYFRKCT-GQCTYLIASA-N
XLogP2.09
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(5-methylsulfonylthiophen-2-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(5-methylsulfonylthiophen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(5-methylsulfonylthiophen-2-yl)prop-2-en-1-one (CID 167816958) is (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(5-methylsulfonylthiophen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(5-methylsulfonylthiophen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(5-methylsulfonylthiophen-2-yl)prop-2-en-1-one is Cc1c(C(=O)/C=C/c2ccc(S(C)(=O)=O)s2)cnn1C.
What is the InChIKey of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(5-methylsulfonylthiophen-2-yl)prop-2-en-1-one?
The InChIKey is DPRYGGHZYFRKCT-GQCTYLIASA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-9-11(8-14-15(9)2)12(16)6-4-10-5-7-13(19-10)20(3,17)18/h4-8H,1-3H3/b6-4+.
What are the key properties of (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(5-methylsulfonylthiophen-2-yl)prop-2-en-1-one?
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(5-methylsulfonylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 310.40 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,5-dimethylpyrazol-4-yl)-3-(5-methylsulfonylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 167816958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).