1-[5-(2-benzyl-5-methyl-3,4-dihydropyrazol-3-yl)thiophen-2-yl]ethanone;ethane

C21H30N2OS — CID 143534170

IUPAC1-[5-(2-benzyl-5-methyl-3,4-dihydropyrazol-3-yl)thiophen-2-yl]ethanone;ethane
SMILESCC.CC.CC(=O)c1ccc(C2CC(C)=NN2Cc2ccccc2)s1
InChIInChI=1S/C17H18N2OS.2C2H6/c1-12-10-15(17-9-8-16(21-17)13(2)20)19(18-12)11-14-6-4-3-5-7-14;2*1-2/h3-9,15H,10-11H2,1-2H3;2*1-2H3
InChIKeyMPGUGGSPKBACRV-UHFFFAOYSA-N
MW358.55 g/mol
LogP6.33
Rot. Bonds4

About 1-[5-(2-benzyl-5-methyl-3,4-dihydropyrazol-3-yl)thiophen-2-yl]ethanone;ethane

1-[5-(2-benzyl-5-methyl-3,4-dihydropyrazol-3-yl)thiophen-2-yl]ethanone;ethane (PubChem CID 143534170) has the molecular formula C21H30N2OS and a molecular weight of 358.55 g/mol. Its IUPAC name is 1-[5-(2-benzyl-5-methyl-3,4-dihydropyrazol-3-yl)thiophen-2-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[5-(2-benzyl-5-methyl-3,4-dihydropyrazol-3-yl)thiophen-2-yl]ethanone;ethane
PubChem CID143534170
Molecular FormulaC21H30N2OS
Molecular Weight358.55 g/mol
Exact Mass358.21
IUPAC Name1-[5-(2-benzyl-5-methyl-3,4-dihydropyrazol-3-yl)thiophen-2-yl]ethanone;ethane
SMILESCC.CC.CC(=O)c1ccc(C2CC(C)=NN2Cc2ccccc2)s1
InChIInChI=1S/C17H18N2OS.2C2H6/c1-12-10-15(17-9-8-16(21-17)13(2)20)19(18-12)11-14-6-4-3-5-7-14;2*1-2/h3-9,15H,10-11H2,1-2H3;2*1-2H3
InChIKeyMPGUGGSPKBACRV-UHFFFAOYSA-N
XLogP6.33
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-benzyl-5-methyl-3,4-dihydropyrazol-3-yl)thiophen-2-yl]ethanone;ethane?
The IUPAC name of 1-[5-(2-benzyl-5-methyl-3,4-dihydropyrazol-3-yl)thiophen-2-yl]ethanone;ethane (CID 143534170) is 1-[5-(2-benzyl-5-methyl-3,4-dihydropyrazol-3-yl)thiophen-2-yl]ethanone;ethane.
What is the SMILES notation for 1-[5-(2-benzyl-5-methyl-3,4-dihydropyrazol-3-yl)thiophen-2-yl]ethanone;ethane?
The canonical SMILES for 1-[5-(2-benzyl-5-methyl-3,4-dihydropyrazol-3-yl)thiophen-2-yl]ethanone;ethane is CC.CC.CC(=O)c1ccc(C2CC(C)=NN2Cc2ccccc2)s1.
What is the InChIKey of 1-[5-(2-benzyl-5-methyl-3,4-dihydropyrazol-3-yl)thiophen-2-yl]ethanone;ethane?
The InChIKey is MPGUGGSPKBACRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS.2C2H6/c1-12-10-15(17-9-8-16(21-17)13(2)20)19(18-12)11-14-6-4-3-5-7-14;2*1-2/h3-9,15H,10-11H2,1-2H3;2*1-2H3.
What are the key properties of 1-[5-(2-benzyl-5-methyl-3,4-dihydropyrazol-3-yl)thiophen-2-yl]ethanone;ethane?
1-[5-(2-benzyl-5-methyl-3,4-dihydropyrazol-3-yl)thiophen-2-yl]ethanone;ethane has a molecular weight of 358.55 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-benzyl-5-methyl-3,4-dihydropyrazol-3-yl)thiophen-2-yl]ethanone;ethane is sourced from PubChem (CID 143534170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).