dimethyl 1-(4-methylphenyl)pyrazole-3,4-dicarboxylate

C14H14N2O4 — CID 3868499

IUPACdimethyl 1-(4-methylphenyl)pyrazole-3,4-dicarboxylate
SMILESCOC(=O)c1cn(-c2ccc(C)cc2)nc1C(=O)OC
InChIInChI=1S/C14H14N2O4/c1-9-4-6-10(7-5-9)16-8-11(13(17)19-2)12(15-16)14(18)20-3/h4-8H,1-3H3
InChIKeyBYNCEYWVEIEUOF-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.75
Rot. Bonds3

About dimethyl 1-(4-methylphenyl)pyrazole-3,4-dicarboxylate

dimethyl 1-(4-methylphenyl)pyrazole-3,4-dicarboxylate (PubChem CID 3868499) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is dimethyl 1-(4-methylphenyl)pyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-methylphenyl)pyrazole-3,4-dicarboxylate
PubChem CID3868499
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namedimethyl 1-(4-methylphenyl)pyrazole-3,4-dicarboxylate
SMILESCOC(=O)c1cn(-c2ccc(C)cc2)nc1C(=O)OC
InChIInChI=1S/C14H14N2O4/c1-9-4-6-10(7-5-9)16-8-11(13(17)19-2)12(15-16)14(18)20-3/h4-8H,1-3H3
InChIKeyBYNCEYWVEIEUOF-UHFFFAOYSA-N
XLogP1.75
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-methylphenyl)pyrazole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-(4-methylphenyl)pyrazole-3,4-dicarboxylate (CID 3868499) is dimethyl 1-(4-methylphenyl)pyrazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-methylphenyl)pyrazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-methylphenyl)pyrazole-3,4-dicarboxylate is COC(=O)c1cn(-c2ccc(C)cc2)nc1C(=O)OC.
What is the InChIKey of dimethyl 1-(4-methylphenyl)pyrazole-3,4-dicarboxylate?
The InChIKey is BYNCEYWVEIEUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-9-4-6-10(7-5-9)16-8-11(13(17)19-2)12(15-16)14(18)20-3/h4-8H,1-3H3.
What are the key properties of dimethyl 1-(4-methylphenyl)pyrazole-3,4-dicarboxylate?
dimethyl 1-(4-methylphenyl)pyrazole-3,4-dicarboxylate has a molecular weight of 274.28 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-methylphenyl)pyrazole-3,4-dicarboxylate is sourced from PubChem (CID 3868499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).