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

C26H27FN4O4S — CID 20919561

IUPACethyl 6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccc(F)cc1)N(Cc1ccc(SC)cc1)C2=O
InChIInChI=1S/C26H27FN4O4S/c1-4-35-24(33)21-13-22-23(32)30(15-18-7-11-20(36-3)12-8-18)26(2,16-31(22)29-21)25(34)28-14-17-5-9-19(27)10-6-17/h5-13H,4,14-16H2,1-3H3,(H,28,34)
InChIKeyUSMCJUUHYRUUQL-UHFFFAOYSA-N
MW510.59 g/mol
LogP3.65
Rot. Bonds8

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

ethyl 6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (PubChem CID 20919561) has the molecular formula C26H27FN4O4S and a molecular weight of 510.59 g/mol. Its IUPAC name is ethyl 6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
PubChem CID20919561
Molecular FormulaC26H27FN4O4S
Molecular Weight510.59 g/mol
Exact Mass510.17
IUPAC Nameethyl 6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
SMILESCCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccc(F)cc1)N(Cc1ccc(SC)cc1)C2=O
InChIInChI=1S/C26H27FN4O4S/c1-4-35-24(33)21-13-22-23(32)30(15-18-7-11-20(36-3)12-8-18)26(2,16-31(22)29-21)25(34)28-14-17-5-9-19(27)10-6-17/h5-13H,4,14-16H2,1-3H3,(H,28,34)
InChIKeyUSMCJUUHYRUUQL-UHFFFAOYSA-N
XLogP3.65
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The IUPAC name of ethyl 6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate (CID 20919561) is ethyl 6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is CCOC(=O)c1cc2n(n1)CC(C)(C(=O)NCc1ccc(F)cc1)N(Cc1ccc(SC)cc1)C2=O.
What is the InChIKey of ethyl 6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
The InChIKey is USMCJUUHYRUUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4S/c1-4-35-24(33)21-13-22-23(32)30(15-18-7-11-20(36-3)12-8-18)26(2,16-31(22)29-21)25(34)28-14-17-5-9-19(27)10-6-17/h5-13H,4,14-16H2,1-3H3,(H,28,34).
What are the key properties of ethyl 6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate?
ethyl 6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-fluorophenyl)methylcarbamoyl]-6-methyl-5-[(4-methylsulfanylphenyl)methyl]-4-oxo-7H-pyrazolo[1,5-a]pyrazine-2-carboxylate is sourced from PubChem (CID 20919561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).