ethyl 4-acetyl-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate

C16H18N2O3 — CID 1237112

IUPACethyl 4-acetyl-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(C)=O
InChIInChI=1S/C16H18N2O3/c1-5-21-16(20)15-14(12(4)19)11(3)18(17-15)13-8-6-10(2)7-9-13/h6-9H,5H2,1-4H3
InChIKeyOPUNGNIGZSJGIQ-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.87
Rot. Bonds4

About ethyl 4-acetyl-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate

ethyl 4-acetyl-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate (PubChem CID 1237112) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl 4-acetyl-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
PubChem CID1237112
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nameethyl 4-acetyl-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(C)=O
InChIInChI=1S/C16H18N2O3/c1-5-21-16(20)15-14(12(4)19)11(3)18(17-15)13-8-6-10(2)7-9-13/h6-9H,5H2,1-4H3
InChIKeyOPUNGNIGZSJGIQ-UHFFFAOYSA-N
XLogP2.87
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate (CID 1237112) is ethyl 4-acetyl-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate?
The InChIKey is OPUNGNIGZSJGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-5-21-16(20)15-14(12(4)19)11(3)18(17-15)13-8-6-10(2)7-9-13/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 4-acetyl-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate?
ethyl 4-acetyl-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 1237112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).