[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

C18H24N2O3S — CID 55425494

IUPAC[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1ccc(C(=O)COC(=O)Cc2c(C)nn(CC(C)C)c2C)s1
InChIInChI=1S/C18H24N2O3S/c1-11(2)9-20-14(5)15(13(4)19-20)8-18(22)23-10-16(21)17-7-6-12(3)24-17/h6-7,11H,8-10H2,1-5H3
InChIKeyANMIGCDCSHDLQM-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.49
Rot. Bonds7

About [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (PubChem CID 55425494) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
PubChem CID55425494
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1ccc(C(=O)COC(=O)Cc2c(C)nn(CC(C)C)c2C)s1
InChIInChI=1S/C18H24N2O3S/c1-11(2)9-20-14(5)15(13(4)19-20)8-18(22)23-10-16(21)17-7-6-12(3)24-17/h6-7,11H,8-10H2,1-5H3
InChIKeyANMIGCDCSHDLQM-UHFFFAOYSA-N
XLogP3.49
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (CID 55425494) is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The canonical SMILES for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is Cc1ccc(C(=O)COC(=O)Cc2c(C)nn(CC(C)C)c2C)s1.
What is the InChIKey of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The InChIKey is ANMIGCDCSHDLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-11(2)9-20-14(5)15(13(4)19-20)8-18(22)23-10-16(21)17-7-6-12(3)24-17/h6-7,11H,8-10H2,1-5H3.
What are the key properties of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate has a molecular weight of 348.47 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 55425494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).