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

C16H18N2O3 — CID 851059

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

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

ethyl 5-acetyl-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate (PubChem CID 851059) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
PubChem CID851059
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nameethyl 5-acetyl-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)c(C(C)=O)c1C
InChIInChI=1S/C16H18N2O3/c1-5-21-16(20)14-11(3)15(12(4)19)18(17-14)13-8-6-10(2)7-9-13/h6-9H,5H2,1-4H3
InChIKeyPEGNUOYPRFTBCY-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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Related Compounds

ethyl 5-acetyl-1,4-diphenylpyrazole-3-carboxylate
CID 100975890
ethyl 3-(4-methylphenyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
CID 1497405
ethyl 1-(4-methylphenyl)-6-oxo-4-(propylamino)pyridazine-3-carboxylate
CID 18571467
ethyl 1-(4-chlorophenyl)-5-methoxy-4-methylpyrazole-3-carboxylate
CID 142640195
ethyl 5-methyl-1-(4-methylphenyl)-4-[(4-methylphenyl)carbamoyl]pyrazole-3-carboxylate
CID 134090109
diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate
CID 12797359
ethyl 4-acetyl-1-(4-ethoxyphenyl)-5-methylpyrazole-3-carboxylate
CID 1234267
ethyl 4-acetyl-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 162535284
ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18571461
diethyl 5-(cyclohexylamino)-1-(4-methylphenyl)pyrazole-3,4-dicarboxylate
CID 135065265
ethyl 4-(2,5-dichlorophenyl)sulfonyloxy-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 43993040
ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate
CID 709551

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate (CID 851059) is ethyl 5-acetyl-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)c(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate?
The InChIKey is PEGNUOYPRFTBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-5-21-16(20)14-11(3)15(12(4)19)18(17-14)13-8-6-10(2)7-9-13/h6-9H,5H2,1-4H3.
What are the key properties of ethyl 5-acetyl-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate?
ethyl 5-acetyl-4-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 5-acetyl-4-methyl-1-(4-methylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 851059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).