diethyl 4-amino-1-phenylpyrazole-3,5-dicarboxylate

C15H17N3O4 — CID 892357

IUPACdiethyl 4-amino-1-phenylpyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(C(=O)OCC)c1N
InChIInChI=1S/C15H17N3O4/c1-3-21-14(19)12-11(16)13(15(20)22-4-2)18(17-12)10-8-6-5-7-9-10/h5-9H,3-4,16H2,1-2H3
InChIKeyZUYMVBSMINIVTN-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.81
Rot. Bonds5

About diethyl 4-amino-1-phenylpyrazole-3,5-dicarboxylate

diethyl 4-amino-1-phenylpyrazole-3,5-dicarboxylate (PubChem CID 892357) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is diethyl 4-amino-1-phenylpyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-amino-1-phenylpyrazole-3,5-dicarboxylate
PubChem CID892357
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Namediethyl 4-amino-1-phenylpyrazole-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(C(=O)OCC)c1N
InChIInChI=1S/C15H17N3O4/c1-3-21-14(19)12-11(16)13(15(20)22-4-2)18(17-12)10-8-6-5-7-9-10/h5-9H,3-4,16H2,1-2H3
InChIKeyZUYMVBSMINIVTN-UHFFFAOYSA-N
XLogP1.81
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1H-Pyrazole-3-carboxylic acid, 4-acetyl-5-methyl-1-phenyl-, ethyl ester
CID 830638
ethyl 4-amino-5-cyano-1-phenyl-1H-pyrazole-3-carboxylate
CID 893054
Methyl 4-amino-3-cyano-1-phenylpyrazole-5-carboxylate
CID 134861130
Methyl 4-amino-1-(3-chlorophenyl)-3-cyanopyrazole-5-carboxylate
CID 162649622
Ethyl 3-methyl-1-phenylpyrazole-5-carboxylate
CID 2746772
Methyl 4-amino-1-(4-chlorophenyl)-3-cyanopyrazole-5-carboxylate
CID 162646265
Methyl 4-amino-1-(3-bromophenyl)-3-cyanopyrazole-5-carboxylate
CID 162648297
Methyl 4-amino-3-cyano-1-(2-iodophenyl)pyrazole-5-carboxylate
CID 162650638
Methyl 4-amino-3-cyano-1-(2-nitrophenyl)pyrazole-5-carboxylate
CID 162656825
Methyl 4-amino-1-(2-chlorophenyl)-3-cyanopyrazole-5-carboxylate
CID 162660863
Methyl 4-amino-3-cyano-1-(4-nitrophenyl)pyrazole-5-carboxylate
CID 162661019
Methyl 4-amino-3-cyano-1-(3-nitrophenyl)pyrazole-5-carboxylate
CID 162661915

Frequently Asked Questions

What is the IUPAC name of diethyl 4-amino-1-phenylpyrazole-3,5-dicarboxylate?
The IUPAC name of diethyl 4-amino-1-phenylpyrazole-3,5-dicarboxylate (CID 892357) is diethyl 4-amino-1-phenylpyrazole-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-amino-1-phenylpyrazole-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-amino-1-phenylpyrazole-3,5-dicarboxylate is CCOC(=O)c1nn(-c2ccccc2)c(C(=O)OCC)c1N.
What is the InChIKey of diethyl 4-amino-1-phenylpyrazole-3,5-dicarboxylate?
The InChIKey is ZUYMVBSMINIVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-3-21-14(19)12-11(16)13(15(20)22-4-2)18(17-12)10-8-6-5-7-9-10/h5-9H,3-4,16H2,1-2H3.
What are the key properties of diethyl 4-amino-1-phenylpyrazole-3,5-dicarboxylate?
diethyl 4-amino-1-phenylpyrazole-3,5-dicarboxylate has a molecular weight of 303.32 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-amino-1-phenylpyrazole-3,5-dicarboxylate is sourced from PubChem (CID 892357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).