1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone

C17H18N2OS — CID 91653454

IUPAC1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCc1ccc(C2CC(c3ccsc3)=NN2C(C)=O)cc1
InChIInChI=1S/C17H18N2OS/c1-3-13-4-6-14(7-5-13)17-10-16(15-8-9-21-11-15)18-19(17)12(2)20/h4-9,11,17H,3,10H2,1-2H3
InChIKeyMJKNMCKMVCKSBM-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.01
Rot. Bonds3

About 1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone

1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 91653454) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID91653454
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCc1ccc(C2CC(c3ccsc3)=NN2C(C)=O)cc1
InChIInChI=1S/C17H18N2OS/c1-3-13-4-6-14(7-5-13)17-10-16(15-8-9-21-11-15)18-19(17)12(2)20/h4-9,11,17H,3,10H2,1-2H3
InChIKeyMJKNMCKMVCKSBM-UHFFFAOYSA-N
XLogP4.01
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 91653454) is 1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone is CCc1ccc(C2CC(c3ccsc3)=NN2C(C)=O)cc1.
What is the InChIKey of 1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is MJKNMCKMVCKSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-3-13-4-6-14(7-5-13)17-10-16(15-8-9-21-11-15)18-19(17)12(2)20/h4-9,11,17H,3,10H2,1-2H3.
What are the key properties of 1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 298.41 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylphenyl)-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 91653454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).