methyl 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoate

C12H12F3N3O2S — CID 104730123

IUPACmethyl 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1nccn2nc(C(F)(F)F)cc12
InChIInChI=1S/C12H12F3N3O2S/c1-7(5-10(19)20-2)21-11-8-6-9(12(13,14)15)17-18(8)4-3-16-11/h3-4,6-7H,5H2,1-2H3
InChIKeyVNRAQRRWCKUMJQ-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.79
Rot. Bonds4

About methyl 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoate

methyl 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoate (PubChem CID 104730123) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is methyl 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoate
PubChem CID104730123
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Namemethyl 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1nccn2nc(C(F)(F)F)cc12
InChIInChI=1S/C12H12F3N3O2S/c1-7(5-10(19)20-2)21-11-8-6-9(12(13,14)15)17-18(8)4-3-16-11/h3-4,6-7H,5H2,1-2H3
InChIKeyVNRAQRRWCKUMJQ-UHFFFAOYSA-N
XLogP2.79
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-[3-[ethyl-(3-propyl-1-pyridin-3-ylpyrazol-4-yl)amino]-3-oxopropyl]sulfanyl-4,4,4-trifluorobutanoate
CID 145662273
3-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
CID 104730076
2-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
CID 104730080
2-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylacetic acid
CID 104730085
2-Methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
CID 104730109
3-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoic acid
CID 104730119
Methyl 2-methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoate
CID 104730128
2-Methyl-2-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropanoic acid
CID 104730139
2-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylethanol
CID 104732234
2-Methyl-3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropan-1-ol
CID 104732238
3-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutan-1-ol
CID 104732243
3-[2-(Trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylpropan-1-ol
CID 104732248

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoate?
The IUPAC name of methyl 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoate (CID 104730123) is methyl 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoate.
What is the SMILES notation for methyl 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoate?
The canonical SMILES for methyl 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoate is COC(=O)CC(C)Sc1nccn2nc(C(F)(F)F)cc12.
What is the InChIKey of methyl 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoate?
The InChIKey is VNRAQRRWCKUMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c1-7(5-10(19)20-2)21-11-8-6-9(12(13,14)15)17-18(8)4-3-16-11/h3-4,6-7H,5H2,1-2H3.
What are the key properties of methyl 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoate?
methyl 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoate has a molecular weight of 319.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]sulfanylbutanoate is sourced from PubChem (CID 104730123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).