ethyl 4-amino-3-(4-aminophenyl)-1H-pyrazole-5-carboxylate

C12H14N4O2 — CID 13303386

IUPACethyl 4-amino-3-(4-aminophenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(-c2ccc(N)cc2)c1N
InChIInChI=1S/C12H14N4O2/c1-2-18-12(17)11-9(14)10(15-16-11)7-3-5-8(13)6-4-7/h3-6H,2,13-14H2,1H3,(H,15,16)
InChIKeyZLJYOUQCHOODDL-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.42
Rot. Bonds3

About ethyl 4-amino-3-(4-aminophenyl)-1H-pyrazole-5-carboxylate

ethyl 4-amino-3-(4-aminophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 13303386) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 4-amino-3-(4-aminophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-3-(4-aminophenyl)-1H-pyrazole-5-carboxylate
PubChem CID13303386
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Nameethyl 4-amino-3-(4-aminophenyl)-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(-c2ccc(N)cc2)c1N
InChIInChI=1S/C12H14N4O2/c1-2-18-12(17)11-9(14)10(15-16-11)7-3-5-8(13)6-4-7/h3-6H,2,13-14H2,1H3,(H,15,16)
InChIKeyZLJYOUQCHOODDL-UHFFFAOYSA-N
XLogP1.42
TPSA107.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 4-amino-3-(4-aminophenyl)-1H-pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(4-aminophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-amino-3-(4-aminophenyl)-1H-pyrazole-5-carboxylate (CID 13303386) is ethyl 4-amino-3-(4-aminophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-3-(4-aminophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-amino-3-(4-aminophenyl)-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]nc(-c2ccc(N)cc2)c1N.
What is the InChIKey of ethyl 4-amino-3-(4-aminophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is ZLJYOUQCHOODDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-2-18-12(17)11-9(14)10(15-16-11)7-3-5-8(13)6-4-7/h3-6H,2,13-14H2,1H3,(H,15,16).
What are the key properties of ethyl 4-amino-3-(4-aminophenyl)-1H-pyrazole-5-carboxylate?
ethyl 4-amino-3-(4-aminophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(4-aminophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 13303386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).