diethyl 3-anilino-1H-pyrazole-4,5-dicarboxylate

C15H17N3O4 — CID 15143111

IUPACdiethyl 3-anilino-1H-pyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1[nH]nc(Nc2ccccc2)c1C(=O)OCC
InChIInChI=1S/C15H17N3O4/c1-3-21-14(19)11-12(15(20)22-4-2)17-18-13(11)16-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,16,17,18)
InChIKeyINUOGYALSXHYES-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.51
Rot. Bonds6

About diethyl 3-anilino-1H-pyrazole-4,5-dicarboxylate

diethyl 3-anilino-1H-pyrazole-4,5-dicarboxylate (PubChem CID 15143111) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is diethyl 3-anilino-1H-pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-anilino-1H-pyrazole-4,5-dicarboxylate
PubChem CID15143111
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Namediethyl 3-anilino-1H-pyrazole-4,5-dicarboxylate
SMILESCCOC(=O)c1[nH]nc(Nc2ccccc2)c1C(=O)OCC
InChIInChI=1S/C15H17N3O4/c1-3-21-14(19)11-12(15(20)22-4-2)17-18-13(11)16-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,16,17,18)
InChIKeyINUOGYALSXHYES-UHFFFAOYSA-N
XLogP2.51
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-anilino-1H-pyrazole-4,5-dicarboxylate?
The IUPAC name of diethyl 3-anilino-1H-pyrazole-4,5-dicarboxylate (CID 15143111) is diethyl 3-anilino-1H-pyrazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 3-anilino-1H-pyrazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 3-anilino-1H-pyrazole-4,5-dicarboxylate is CCOC(=O)c1[nH]nc(Nc2ccccc2)c1C(=O)OCC.
What is the InChIKey of diethyl 3-anilino-1H-pyrazole-4,5-dicarboxylate?
The InChIKey is INUOGYALSXHYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-3-21-14(19)11-12(15(20)22-4-2)17-18-13(11)16-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,16,17,18).
What are the key properties of diethyl 3-anilino-1H-pyrazole-4,5-dicarboxylate?
diethyl 3-anilino-1H-pyrazole-4,5-dicarboxylate has a molecular weight of 303.32 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-anilino-1H-pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 15143111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).