ethyl 4-(2-ethoxy-2-oxo-5-phenylimino-1,2λ5-azaphosphol-1-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C23H25N4O4P — CID 135026343

IUPACethyl 4-(2-ethoxy-2-oxo-5-phenylimino-1,2λ5-azaphosphol-1-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)CC1N1/C(=N/c2ccccc2)C=CP1(=O)OCC
InChIInChI=1S/C23H25N4O4P/c1-3-30-23(28)22-20(17-26(25-22)19-13-9-6-10-14-19)27-21(15-16-32(27,29)31-4-2)24-18-11-7-5-8-12-18/h5-16,20H,3-4,17H2,1-2H3/b24-21+
InChIKeyIAHLFSBPYRCRKW-DARPEHSRSA-N
MW452.45 g/mol
LogP4.58
Rot. Bonds7

About ethyl 4-(2-ethoxy-2-oxo-5-phenylimino-1,2λ5-azaphosphol-1-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl 4-(2-ethoxy-2-oxo-5-phenylimino-1,2λ5-azaphosphol-1-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 135026343) has the molecular formula C23H25N4O4P and a molecular weight of 452.45 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-2-oxo-5-phenylimino-1,2λ5-azaphosphol-1-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-2-oxo-5-phenylimino-1,2λ5-azaphosphol-1-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID135026343
Molecular FormulaC23H25N4O4P
Molecular Weight452.45 g/mol
Exact Mass452.16
IUPAC Nameethyl 4-(2-ethoxy-2-oxo-5-phenylimino-1,2λ5-azaphosphol-1-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)CC1N1/C(=N/c2ccccc2)C=CP1(=O)OCC
InChIInChI=1S/C23H25N4O4P/c1-3-30-23(28)22-20(17-26(25-22)19-13-9-6-10-14-19)27-21(15-16-32(27,29)31-4-2)24-18-11-7-5-8-12-18/h5-16,20H,3-4,17H2,1-2H3/b24-21+
InChIKeyIAHLFSBPYRCRKW-DARPEHSRSA-N
XLogP4.58
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl 4-(2-ethoxy-2-oxo-5-phenylimino-1,2λ5-azaphosphol-1-yl)-2-phenyl-3,4-dihydropyrazole-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-(2-ethoxy-2-oxo-5-phenylimino-1,2λ5-azaphosphol-1-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 4-(2-ethoxy-2-oxo-5-phenylimino-1,2λ5-azaphosphol-1-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 135026343) is ethyl 4-(2-ethoxy-2-oxo-5-phenylimino-1,2λ5-azaphosphol-1-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethoxy-2-oxo-5-phenylimino-1,2λ5-azaphosphol-1-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-(2-ethoxy-2-oxo-5-phenylimino-1,2λ5-azaphosphol-1-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)CC1N1/C(=N/c2ccccc2)C=CP1(=O)OCC.
What is the InChIKey of ethyl 4-(2-ethoxy-2-oxo-5-phenylimino-1,2λ5-azaphosphol-1-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is IAHLFSBPYRCRKW-DARPEHSRSA-N. The full InChI is InChI=1S/C23H25N4O4P/c1-3-30-23(28)22-20(17-26(25-22)19-13-9-6-10-14-19)27-21(15-16-32(27,29)31-4-2)24-18-11-7-5-8-12-18/h5-16,20H,3-4,17H2,1-2H3/b24-21+.
What are the key properties of ethyl 4-(2-ethoxy-2-oxo-5-phenylimino-1,2λ5-azaphosphol-1-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 4-(2-ethoxy-2-oxo-5-phenylimino-1,2λ5-azaphosphol-1-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 452.45 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxy-2-oxo-5-phenylimino-1,2λ5-azaphosphol-1-yl)-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 135026343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).