ethyl 5-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

C26H26ClFN4O4 — CID 46279333

IUPACethyl 5-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccc(F)cc1)N(CCc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C26H26ClFN4O4/c1-3-36-24(34)21-14-22-23(33)31(13-12-17-4-8-19(27)9-5-17)26(2,16-32(22)30-21)25(35)29-15-18-6-10-20(28)11-7-18/h4-11,14H,3,12-13,15-16H2,1-2H3,(H,29,35)
InChIKeySXRNPGDLKQNAQV-UHFFFAOYSA-N
MW512.97 g/mol
LogP3.63
Rot. Bonds8

About ethyl 5-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

ethyl 5-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 46279333) has the molecular formula C26H26ClFN4O4 and a molecular weight of 512.97 g/mol. Its IUPAC name is ethyl 5-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID46279333
Molecular FormulaC26H26ClFN4O4
Molecular Weight512.97 g/mol
Exact Mass512.16
IUPAC Nameethyl 5-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccc(F)cc1)N(CCc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C26H26ClFN4O4/c1-3-36-24(34)21-14-22-23(33)31(13-12-17-4-8-19(27)9-5-17)26(2,16-32(22)30-21)25(35)29-15-18-6-10-20(28)11-7-18/h4-11,14H,3,12-13,15-16H2,1-2H3,(H,29,35)
InChIKeySXRNPGDLKQNAQV-UHFFFAOYSA-N
XLogP3.63
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.97
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-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 5-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 5-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 46279333) is ethyl 5-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 5-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 5-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccc(F)cc1)N(CCc1ccc(Cl)cc1)C2=O.
What is the InChIKey of ethyl 5-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is SXRNPGDLKQNAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN4O4/c1-3-36-24(34)21-14-22-23(33)31(13-12-17-4-8-19(27)9-5-17)26(2,16-32(22)30-21)25(35)29-15-18-6-10-20(28)11-7-18/h4-11,14H,3,12-13,15-16H2,1-2H3,(H,29,35).
What are the key properties of ethyl 5-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 5-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 512.97 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(4-chlorophenyl)ethyl]-6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 46279333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).