2-[(4-bromo-N-methylanilino)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C20H18BrFN4O — CID 118575053

IUPAC2-[(4-bromo-N-methylanilino)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCN(Cc1cc2n(n1)CCN(c1ccc(F)cc1)C2=O)c1ccc(Br)cc1
InChIInChI=1S/C20H18BrFN4O/c1-24(17-6-2-14(21)3-7-17)13-16-12-19-20(27)25(10-11-26(19)23-16)18-8-4-15(22)5-9-18/h2-9,12H,10-11,13H2,1H3
InChIKeyORHPMLIUXHAOQA-UHFFFAOYSA-N
MW429.29 g/mol
LogP4.08
Rot. Bonds4

About 2-[(4-bromo-N-methylanilino)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

2-[(4-bromo-N-methylanilino)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118575053) has the molecular formula C20H18BrFN4O and a molecular weight of 429.29 g/mol. Its IUPAC name is 2-[(4-bromo-N-methylanilino)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[(4-bromo-N-methylanilino)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID118575053
Molecular FormulaC20H18BrFN4O
Molecular Weight429.29 g/mol
Exact Mass428.06
IUPAC Name2-[(4-bromo-N-methylanilino)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCN(Cc1cc2n(n1)CCN(c1ccc(F)cc1)C2=O)c1ccc(Br)cc1
InChIInChI=1S/C20H18BrFN4O/c1-24(17-6-2-14(21)3-7-17)13-16-12-19-20(27)25(10-11-26(19)23-16)18-8-4-15(22)5-9-18/h2-9,12H,10-11,13H2,1H3
InChIKeyORHPMLIUXHAOQA-UHFFFAOYSA-N
XLogP4.08
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-N-methylanilino)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[(4-bromo-N-methylanilino)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 118575053) is 2-[(4-bromo-N-methylanilino)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[(4-bromo-N-methylanilino)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[(4-bromo-N-methylanilino)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is CN(Cc1cc2n(n1)CCN(c1ccc(F)cc1)C2=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromo-N-methylanilino)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is ORHPMLIUXHAOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O/c1-24(17-6-2-14(21)3-7-17)13-16-12-19-20(27)25(10-11-26(19)23-16)18-8-4-15(22)5-9-18/h2-9,12H,10-11,13H2,1H3.
What are the key properties of 2-[(4-bromo-N-methylanilino)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
2-[(4-bromo-N-methylanilino)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 429.29 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-N-methylanilino)methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118575053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).