3-(4-ethylphenyl)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazole

C16H18N2O3S — CID 2951757

IUPAC3-(4-ethylphenyl)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazole
SMILESCCc1ccc(C2CC(c3ccco3)=NN2S(C)(=O)=O)cc1
InChIInChI=1S/C16H18N2O3S/c1-3-12-6-8-13(9-7-12)15-11-14(16-5-4-10-21-16)17-18(15)22(2,19)20/h4-10,15H,3,11H2,1-2H3
InChIKeyOAOCQEHAIHFWPC-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.95
Rot. Bonds4

About 3-(4-ethylphenyl)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazole

3-(4-ethylphenyl)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazole (PubChem CID 2951757) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(4-ethylphenyl)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazole
PubChem CID2951757
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name3-(4-ethylphenyl)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazole
SMILESCCc1ccc(C2CC(c3ccco3)=NN2S(C)(=O)=O)cc1
InChIInChI=1S/C16H18N2O3S/c1-3-12-6-8-13(9-7-12)15-11-14(16-5-4-10-21-16)17-18(15)22(2,19)20/h4-10,15H,3,11H2,1-2H3
InChIKeyOAOCQEHAIHFWPC-UHFFFAOYSA-N
XLogP2.95
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazole?
The IUPAC name of 3-(4-ethylphenyl)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazole (CID 2951757) is 3-(4-ethylphenyl)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(4-ethylphenyl)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazole?
The canonical SMILES for 3-(4-ethylphenyl)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazole is CCc1ccc(C2CC(c3ccco3)=NN2S(C)(=O)=O)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazole?
The InChIKey is OAOCQEHAIHFWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-3-12-6-8-13(9-7-12)15-11-14(16-5-4-10-21-16)17-18(15)22(2,19)20/h4-10,15H,3,11H2,1-2H3.
What are the key properties of 3-(4-ethylphenyl)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazole?
3-(4-ethylphenyl)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazole has a molecular weight of 318.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazole is sourced from PubChem (CID 2951757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).