dimethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate

C13H14N2O4 — CID 43834910

IUPACdimethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate
SMILESCOC(=O)C1=NN(c2ccccc2)C(C(=O)OC)C1
InChIInChI=1S/C13H14N2O4/c1-18-12(16)10-8-11(13(17)19-2)15(14-10)9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3
InChIKeyRRGCAQZNROZQHX-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.97
Rot. Bonds3

About dimethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate

dimethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate (PubChem CID 43834910) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is dimethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate
PubChem CID43834910
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Namedimethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate
SMILESCOC(=O)C1=NN(c2ccccc2)C(C(=O)OC)C1
InChIInChI=1S/C13H14N2O4/c1-18-12(16)10-8-11(13(17)19-2)15(14-10)9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3
InChIKeyRRGCAQZNROZQHX-UHFFFAOYSA-N
XLogP0.97
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate?
The IUPAC name of dimethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate (CID 43834910) is dimethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate is COC(=O)C1=NN(c2ccccc2)C(C(=O)OC)C1.
What is the InChIKey of dimethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate?
The InChIKey is RRGCAQZNROZQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-18-12(16)10-8-11(13(17)19-2)15(14-10)9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3.
What are the key properties of dimethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate?
dimethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate has a molecular weight of 262.27 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-phenyl-3,4-dihydropyrazole-3,5-dicarboxylate is sourced from PubChem (CID 43834910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).