ethyl (6S)-5-(4-bromophenyl)-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate

C16H16BrN3O3 — CID 170713407

IUPACethyl (6S)-5-(4-bromophenyl)-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1C(=O)N(c1ccc(Br)cc1)[C@@H](C)C2
InChIInChI=1S/C16H16BrN3O3/c1-3-23-16(22)13-8-18-19-9-10(2)20(15(21)14(13)19)12-6-4-11(17)5-7-12/h4-8,10H,3,9H2,1-2H3/t10-/m0/s1
InChIKeyUSLLRIKICRZLKV-JTQLQIEISA-N
MW378.23 g/mol
LogP2.87
Rot. Bonds3

About ethyl (6S)-5-(4-bromophenyl)-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate

ethyl (6S)-5-(4-bromophenyl)-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate (PubChem CID 170713407) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is ethyl (6S)-5-(4-bromophenyl)-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-5-(4-bromophenyl)-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate
PubChem CID170713407
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Nameethyl (6S)-5-(4-bromophenyl)-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate
SMILESCCOC(=O)c1cnn2c1C(=O)N(c1ccc(Br)cc1)[C@@H](C)C2
InChIInChI=1S/C16H16BrN3O3/c1-3-23-16(22)13-8-18-19-9-10(2)20(15(21)14(13)19)12-6-4-11(17)5-7-12/h4-8,10H,3,9H2,1-2H3/t10-/m0/s1
InChIKeyUSLLRIKICRZLKV-JTQLQIEISA-N
XLogP2.87
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-5-(4-bromophenyl)-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate?
The IUPAC name of ethyl (6S)-5-(4-bromophenyl)-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate (CID 170713407) is ethyl (6S)-5-(4-bromophenyl)-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate.
What is the SMILES notation for ethyl (6S)-5-(4-bromophenyl)-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate?
The canonical SMILES for ethyl (6S)-5-(4-bromophenyl)-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate is CCOC(=O)c1cnn2c1C(=O)N(c1ccc(Br)cc1)[C@@H](C)C2.
What is the InChIKey of ethyl (6S)-5-(4-bromophenyl)-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate?
The InChIKey is USLLRIKICRZLKV-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-3-23-16(22)13-8-18-19-9-10(2)20(15(21)14(13)19)12-6-4-11(17)5-7-12/h4-8,10H,3,9H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (6S)-5-(4-bromophenyl)-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate?
ethyl (6S)-5-(4-bromophenyl)-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate has a molecular weight of 378.23 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-5-(4-bromophenyl)-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxylate is sourced from PubChem (CID 170713407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).