(7S)-2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C21H19F3N4O2 — CID 118575105

IUPAC(7S)-2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESC[C@H]1CN(c2ccc(F)cc2)C(=O)c2cc(CNc3cccc(OC(F)F)c3)nn21
InChIInChI=1S/C21H19F3N4O2/c1-13-12-27(17-7-5-14(22)6-8-17)20(29)19-10-16(26-28(13)19)11-25-15-3-2-4-18(9-15)30-21(23)24/h2-10,13,21,25H,11-12H2,1H3/t13-/m0/s1
InChIKeySUDFMVWMGZPZDG-ZDUSSCGKSA-N
MW416.40 g/mol
LogP4.46
Rot. Bonds6

About (7S)-2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

(7S)-2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118575105) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is (7S)-2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name(7S)-2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID118575105
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name(7S)-2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESC[C@H]1CN(c2ccc(F)cc2)C(=O)c2cc(CNc3cccc(OC(F)F)c3)nn21
InChIInChI=1S/C21H19F3N4O2/c1-13-12-27(17-7-5-14(22)6-8-17)20(29)19-10-16(26-28(13)19)11-25-15-3-2-4-18(9-15)30-21(23)24/h2-10,13,21,25H,11-12H2,1H3/t13-/m0/s1
InChIKeySUDFMVWMGZPZDG-ZDUSSCGKSA-N
XLogP4.46
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of (7S)-2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 118575105) is (7S)-2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for (7S)-2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for (7S)-2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is C[C@H]1CN(c2ccc(F)cc2)C(=O)c2cc(CNc3cccc(OC(F)F)c3)nn21.
What is the InChIKey of (7S)-2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is SUDFMVWMGZPZDG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-13-12-27(17-7-5-14(22)6-8-17)20(29)19-10-16(26-28(13)19)11-25-15-3-2-4-18(9-15)30-21(23)24/h2-10,13,21,25H,11-12H2,1H3/t13-/m0/s1.
What are the key properties of (7S)-2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
(7S)-2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 416.40 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118575105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).