(7S)-5-[6-(fluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane

C14H14F4N4OS — CID 158333746

IUPAC(7S)-5-[6-(fluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c(CF)n2)C(=O)c2ccnn21.S
InChIInChI=1S/C14H12F4N4O.H2S/c1-8-7-21(13(23)11-4-5-19-22(8)11)12-3-2-9(14(16,17)18)10(6-15)20-12;/h2-5,8H,6-7H2,1H3;1H2/t8-;/m0./s1
InChIKeyGQIDZRNYYBFFPT-QRPNPIFTSA-N
MW362.35 g/mol
LogP3.10
Rot. Bonds2

About (7S)-5-[6-(fluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane

(7S)-5-[6-(fluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane (PubChem CID 158333746) has the molecular formula C14H14F4N4OS and a molecular weight of 362.35 g/mol. Its IUPAC name is (7S)-5-[6-(fluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane.

Molecular Properties

Compound Name(7S)-5-[6-(fluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
PubChem CID158333746
Molecular FormulaC14H14F4N4OS
Molecular Weight362.35 g/mol
Exact Mass362.08
IUPAC Name(7S)-5-[6-(fluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
SMILESC[C@H]1CN(c2ccc(C(F)(F)F)c(CF)n2)C(=O)c2ccnn21.S
InChIInChI=1S/C14H12F4N4O.H2S/c1-8-7-21(13(23)11-4-5-19-22(8)11)12-3-2-9(14(16,17)18)10(6-15)20-12;/h2-5,8H,6-7H2,1H3;1H2/t8-;/m0./s1
InChIKeyGQIDZRNYYBFFPT-QRPNPIFTSA-N
XLogP3.10
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-[6-(fluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The IUPAC name of (7S)-5-[6-(fluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane (CID 158333746) is (7S)-5-[6-(fluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane.
What is the SMILES notation for (7S)-5-[6-(fluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The canonical SMILES for (7S)-5-[6-(fluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane is C[C@H]1CN(c2ccc(C(F)(F)F)c(CF)n2)C(=O)c2ccnn21.S.
What is the InChIKey of (7S)-5-[6-(fluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The InChIKey is GQIDZRNYYBFFPT-QRPNPIFTSA-N. The full InChI is InChI=1S/C14H12F4N4O.H2S/c1-8-7-21(13(23)11-4-5-19-22(8)11)12-3-2-9(14(16,17)18)10(6-15)20-12;/h2-5,8H,6-7H2,1H3;1H2/t8-;/m0./s1.
What are the key properties of (7S)-5-[6-(fluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
(7S)-5-[6-(fluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane has a molecular weight of 362.35 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[6-(fluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane is sourced from PubChem (CID 158333746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).