ethyl 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]pyrazole-3-carboxylate

C16H18N2O3 — CID 5140171

IUPACethyl 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H18N2O3/c1-4-21-16(20)14-9-12(3)17-18(14)10-15(19)13-7-5-11(2)6-8-13/h5-9H,4,10H2,1-3H3
InChIKeyNMZNPWAHWPQXES-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.56
Rot. Bonds5

About ethyl 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]pyrazole-3-carboxylate

ethyl 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]pyrazole-3-carboxylate (PubChem CID 5140171) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]pyrazole-3-carboxylate
PubChem CID5140171
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nameethyl 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)nn1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H18N2O3/c1-4-21-16(20)14-9-12(3)17-18(14)10-15(19)13-7-5-11(2)6-8-13/h5-9H,4,10H2,1-3H3
InChIKeyNMZNPWAHWPQXES-UHFFFAOYSA-N
XLogP2.56
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]pyrazole-3-carboxylate (CID 5140171) is ethyl 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C)nn1CC(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]pyrazole-3-carboxylate?
The InChIKey is NMZNPWAHWPQXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-4-21-16(20)14-9-12(3)17-18(14)10-15(19)13-7-5-11(2)6-8-13/h5-9H,4,10H2,1-3H3.
What are the key properties of ethyl 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]pyrazole-3-carboxylate?
ethyl 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]pyrazole-3-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[2-(4-methylphenyl)-2-oxoethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 5140171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).