dimethyl 1-phenylpyrazole-3,4-dicarboxylate

C13H12N2O4 — CID 648745

IUPACdimethyl 1-phenylpyrazole-3,4-dicarboxylate
SMILESCOC(=O)c1cn(-c2ccccc2)nc1C(=O)OC
InChIInChI=1S/C13H12N2O4/c1-18-12(16)10-8-15(9-6-4-3-5-7-9)14-11(10)13(17)19-2/h3-8H,1-2H3
InChIKeyVABYYEHSSHPDRI-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.45
Rot. Bonds3

About dimethyl 1-phenylpyrazole-3,4-dicarboxylate

dimethyl 1-phenylpyrazole-3,4-dicarboxylate (PubChem CID 648745) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is dimethyl 1-phenylpyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-phenylpyrazole-3,4-dicarboxylate
PubChem CID648745
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Namedimethyl 1-phenylpyrazole-3,4-dicarboxylate
SMILESCOC(=O)c1cn(-c2ccccc2)nc1C(=O)OC
InChIInChI=1S/C13H12N2O4/c1-18-12(16)10-8-15(9-6-4-3-5-7-9)14-11(10)13(17)19-2/h3-8H,1-2H3
InChIKeyVABYYEHSSHPDRI-UHFFFAOYSA-N
XLogP1.45
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxycarbonylphenyl)pyrazole-3,4-dicarboxylic acid
CID 84818283
3-(methoxymethyl)-1-phenylpyrazole-4-carbaldehyde;methyl 3-(methoxymethyl)-1-phenylpyrazole-4-carboxylate
CID 161466697
methyl 1-phenyl-4-(phenylmethoxycarbonylamino)pyrazole-3-carboxylate
CID 176705772
methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)pyrazole-3-carboxylate
CID 4737915
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 7523394
dimethyl 5-(4-methoxy-1-phenylpyrazole-3-carbonyl)oxybenzene-1,3-dicarboxylate
CID 9456471
dimethyl 1-(4-bromo-2-chlorophenyl)pyrazole-3,4-dicarboxylate
CID 3589679
1-(3-acetyl-1-phenylpyrazol-4-yl)propan-1-one
CID 71418103
bromo 4-ethyl-1-phenylpyrazole-3-carboxylate
CID 91569504
ethyl 4-(5-methyl-1-phenylpyrazole-4-carbonyl)-1-phenylpyrazole-3-carboxylate
CID 25148399
ethyl 3-bromo-1-phenylpyrazole-4-carboxylate
CID 121014552
methyl 3-(methoxymethyl)-1-(3-methoxyphenyl)pyrazole-4-carboxylate
CID 66777683

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-phenylpyrazole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-phenylpyrazole-3,4-dicarboxylate (CID 648745) is dimethyl 1-phenylpyrazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-phenylpyrazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-phenylpyrazole-3,4-dicarboxylate is COC(=O)c1cn(-c2ccccc2)nc1C(=O)OC.
What is the InChIKey of dimethyl 1-phenylpyrazole-3,4-dicarboxylate?
The InChIKey is VABYYEHSSHPDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-18-12(16)10-8-15(9-6-4-3-5-7-9)14-11(10)13(17)19-2/h3-8H,1-2H3.
What are the key properties of dimethyl 1-phenylpyrazole-3,4-dicarboxylate?
dimethyl 1-phenylpyrazole-3,4-dicarboxylate has a molecular weight of 260.25 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-phenylpyrazole-3,4-dicarboxylate is sourced from PubChem (CID 648745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).