dimethyl 3-(2-ethyl-6-methylphenyl)-1-phenylpyrazole-4,5-dicarboxylate

C22H22N2O4 — CID 169388372

IUPACdimethyl 3-(2-ethyl-6-methylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCc1cccc(C)c1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C22H22N2O4/c1-5-15-11-9-10-14(2)17(15)19-18(21(25)27-3)20(22(26)28-4)24(23-19)16-12-7-6-8-13-16/h6-13H,5H2,1-4H3
InChIKeyPJMXDUVUJVIDMG-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.98
Rot. Bonds5

About dimethyl 3-(2-ethyl-6-methylphenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(2-ethyl-6-methylphenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388372) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is dimethyl 3-(2-ethyl-6-methylphenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-ethyl-6-methylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388372
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namedimethyl 3-(2-ethyl-6-methylphenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCc1cccc(C)c1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C22H22N2O4/c1-5-15-11-9-10-14(2)17(15)19-18(21(25)27-3)20(22(26)28-4)24(23-19)16-12-7-6-8-13-16/h6-13H,5H2,1-4H3
InChIKeyPJMXDUVUJVIDMG-UHFFFAOYSA-N
XLogP3.98
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-phenyl-3-(2,3,5,6-tetramethylphenyl)pyrazole-4,5-dicarboxylate
CID 169388515
dimethyl 3-anthracen-9-yl-1-phenylpyrazole-4,5-dicarboxylate
CID 169387301
dimethyl 3-[4-[(2-methylphenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387768
dimethyl 3-[2-(difluoromethyl)-6-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389734
dimethyl 3-(3,5-dimethyl-4-propoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388994
dimethyl 3-[2-(2,2-difluoroethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390112
dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 136748346
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538
dimethyl 1-phenyl-3-[2-(propan-2-yloxymethyl)phenyl]pyrazole-4,5-dicarboxylate
CID 169387882
dimethyl 3-[2-(butan-2-yloxymethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387872
dimethyl 3-[4-[ethyl(methyl)amino]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388728
dimethyl 3-(2-fluoro-4,6-dimethoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389800

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-ethyl-6-methylphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(2-ethyl-6-methylphenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169388372) is dimethyl 3-(2-ethyl-6-methylphenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-ethyl-6-methylphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-ethyl-6-methylphenyl)-1-phenylpyrazole-4,5-dicarboxylate is CCc1cccc(C)c1-c1nn(-c2ccccc2)c(C(=O)OC)c1C(=O)OC.
What is the InChIKey of dimethyl 3-(2-ethyl-6-methylphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is PJMXDUVUJVIDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-5-15-11-9-10-14(2)17(15)19-18(21(25)27-3)20(22(26)28-4)24(23-19)16-12-7-6-8-13-16/h6-13H,5H2,1-4H3.
What are the key properties of dimethyl 3-(2-ethyl-6-methylphenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(2-ethyl-6-methylphenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 378.43 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-ethyl-6-methylphenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).