dimethyl 1-phenyl-3-(2-pyrazol-1-ylphenyl)pyrazole-4,5-dicarboxylate

C22H18N4O4 — CID 169389900

IUPACdimethyl 1-phenyl-3-(2-pyrazol-1-ylphenyl)pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2-n2cccn2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C22H18N4O4/c1-29-21(27)18-19(16-11-6-7-12-17(16)25-14-8-13-23-25)24-26(20(18)22(28)30-2)15-9-4-3-5-10-15/h3-14H,1-2H3
InChIKeyCOMDBHDTXIIVAI-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.30
Rot. Bonds5

About dimethyl 1-phenyl-3-(2-pyrazol-1-ylphenyl)pyrazole-4,5-dicarboxylate

dimethyl 1-phenyl-3-(2-pyrazol-1-ylphenyl)pyrazole-4,5-dicarboxylate (PubChem CID 169389900) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is dimethyl 1-phenyl-3-(2-pyrazol-1-ylphenyl)pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-phenyl-3-(2-pyrazol-1-ylphenyl)pyrazole-4,5-dicarboxylate
PubChem CID169389900
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Namedimethyl 1-phenyl-3-(2-pyrazol-1-ylphenyl)pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2-n2cccn2)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C22H18N4O4/c1-29-21(27)18-19(16-11-6-7-12-17(16)25-14-8-13-23-25)24-26(20(18)22(28)30-2)15-9-4-3-5-10-15/h3-14H,1-2H3
InChIKeyCOMDBHDTXIIVAI-UHFFFAOYSA-N
XLogP3.30
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-phenyl-3-(2-pyrazol-1-ylphenyl)pyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-phenyl-3-(2-pyrazol-1-ylphenyl)pyrazole-4,5-dicarboxylate (CID 169389900) is dimethyl 1-phenyl-3-(2-pyrazol-1-ylphenyl)pyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-phenyl-3-(2-pyrazol-1-ylphenyl)pyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-phenyl-3-(2-pyrazol-1-ylphenyl)pyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2ccccc2-n2cccn2)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-phenyl-3-(2-pyrazol-1-ylphenyl)pyrazole-4,5-dicarboxylate?
The InChIKey is COMDBHDTXIIVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-29-21(27)18-19(16-11-6-7-12-17(16)25-14-8-13-23-25)24-26(20(18)22(28)30-2)15-9-4-3-5-10-15/h3-14H,1-2H3.
What are the key properties of dimethyl 1-phenyl-3-(2-pyrazol-1-ylphenyl)pyrazole-4,5-dicarboxylate?
dimethyl 1-phenyl-3-(2-pyrazol-1-ylphenyl)pyrazole-4,5-dicarboxylate has a molecular weight of 402.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-phenyl-3-(2-pyrazol-1-ylphenyl)pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169389900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).