dimethyl 1,3-diphenylpyrazole-4,5-dicarboxylate

C19H16N2O4 — CID 796636

IUPACdimethyl 1,3-diphenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C19H16N2O4/c1-24-18(22)15-16(13-9-5-3-6-10-13)20-21(17(15)19(23)25-2)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyUEWMUVOXGUWZDJ-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.11
Rot. Bonds4

About dimethyl 1,3-diphenylpyrazole-4,5-dicarboxylate

dimethyl 1,3-diphenylpyrazole-4,5-dicarboxylate (PubChem CID 796636) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is dimethyl 1,3-diphenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,3-diphenylpyrazole-4,5-dicarboxylate
PubChem CID796636
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Namedimethyl 1,3-diphenylpyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C19H16N2O4/c1-24-18(22)15-16(13-9-5-3-6-10-13)20-21(17(15)19(23)25-2)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyUEWMUVOXGUWZDJ-UHFFFAOYSA-N
XLogP3.11
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,3-diphenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1,3-diphenylpyrazole-4,5-dicarboxylate (CID 796636) is dimethyl 1,3-diphenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1,3-diphenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1,3-diphenylpyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1,3-diphenylpyrazole-4,5-dicarboxylate?
The InChIKey is UEWMUVOXGUWZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-24-18(22)15-16(13-9-5-3-6-10-13)20-21(17(15)19(23)25-2)14-11-7-4-8-12-14/h3-12H,1-2H3.
What are the key properties of dimethyl 1,3-diphenylpyrazole-4,5-dicarboxylate?
dimethyl 1,3-diphenylpyrazole-4,5-dicarboxylate has a molecular weight of 336.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,3-diphenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 796636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).