(7S)-3-amino-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane

C14H16F3N5O2S — CID 159615366

IUPAC(7S)-3-amino-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
SMILESCOc1nc(N2C[C@H](C)n3ncc(N)c3C2=O)ccc1C(F)(F)F.S
InChIInChI=1S/C14H14F3N5O2.H2S/c1-7-6-21(13(23)11-9(18)5-19-22(7)11)10-4-3-8(14(15,16)17)12(20-10)24-2;/h3-5,7H,6,18H2,1-2H3;1H2/t7-;/m0./s1
InChIKeyMNFHWFBFNFQXSZ-FJXQXJEOSA-N
MW375.38 g/mol
LogP2.22
Rot. Bonds2

About (7S)-3-amino-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane

(7S)-3-amino-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane (PubChem CID 159615366) has the molecular formula C14H16F3N5O2S and a molecular weight of 375.38 g/mol. Its IUPAC name is (7S)-3-amino-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane.

Molecular Properties

Compound Name(7S)-3-amino-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
PubChem CID159615366
Molecular FormulaC14H16F3N5O2S
Molecular Weight375.38 g/mol
Exact Mass375.10
IUPAC Name(7S)-3-amino-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane
SMILESCOc1nc(N2C[C@H](C)n3ncc(N)c3C2=O)ccc1C(F)(F)F.S
InChIInChI=1S/C14H14F3N5O2.H2S/c1-7-6-21(13(23)11-9(18)5-19-22(7)11)10-4-3-8(14(15,16)17)12(20-10)24-2;/h3-5,7H,6,18H2,1-2H3;1H2/t7-;/m0./s1
InChIKeyMNFHWFBFNFQXSZ-FJXQXJEOSA-N
XLogP2.22
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-amino-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The IUPAC name of (7S)-3-amino-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane (CID 159615366) is (7S)-3-amino-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane.
What is the SMILES notation for (7S)-3-amino-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The canonical SMILES for (7S)-3-amino-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane is COc1nc(N2C[C@H](C)n3ncc(N)c3C2=O)ccc1C(F)(F)F.S.
What is the InChIKey of (7S)-3-amino-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
The InChIKey is MNFHWFBFNFQXSZ-FJXQXJEOSA-N. The full InChI is InChI=1S/C14H14F3N5O2.H2S/c1-7-6-21(13(23)11-9(18)5-19-22(7)11)10-4-3-8(14(15,16)17)12(20-10)24-2;/h3-5,7H,6,18H2,1-2H3;1H2/t7-;/m0./s1.
What are the key properties of (7S)-3-amino-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane?
(7S)-3-amino-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane has a molecular weight of 375.38 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-amino-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one;sulfane is sourced from PubChem (CID 159615366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).