[3,5-bis(trifluoromethyl)phenyl]methyl 2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

C21H16F6N4O2 — CID 90461612

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCn2nc(-c3cccnc3)cc2C1
InChIInChI=1S/C21H16F6N4O2/c22-20(23,24)15-6-13(7-16(8-15)21(25,26)27)12-33-19(32)30-4-5-31-17(11-30)9-18(29-31)14-2-1-3-28-10-14/h1-3,6-10H,4-5,11-12H2
InChIKeyPIGWWWOQODXFJL-UHFFFAOYSA-N
MW470.37 g/mol
LogP5.14
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 90461612) has the molecular formula C21H16F6N4O2 and a molecular weight of 470.37 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID90461612
Molecular FormulaC21H16F6N4O2
Molecular Weight470.37 g/mol
Exact Mass470.12
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
SMILESO=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCn2nc(-c3cccnc3)cc2C1
InChIInChI=1S/C21H16F6N4O2/c22-20(23,24)15-6-13(7-16(8-15)21(25,26)27)12-33-19(32)30-4-5-31-17(11-30)9-18(29-31)14-2-1-3-28-10-14/h1-3,6-10H,4-5,11-12H2
InChIKeyPIGWWWOQODXFJL-UHFFFAOYSA-N
XLogP5.14
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(3-methylpyridin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533186
1-[1-[(2,4-difluorophenyl)methyl]-3-[4-(trifluoromethyl)pyridin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533189
US11141410, Example 2
CID 129273442
2-[6-(3-Fluorophenyl)pyridin-2-YL]-4-[(1-methylpyrazol-4-YL)methyl]morpholine
CID 118740141
[(1R)-1-(2-fluorophenyl)ethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
CID 168264041
1-[3-Fluoro-4-(trifluoromethyl)phenyl]ethyl 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
CID 168264202
[(1R)-1-(3,4-difluorophenyl)ethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
CID 168264252
[(1S)-2,2,2-trifluoro-1-phenylethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
CID 168264386
[(1R)-1-(3-fluorophenyl)ethyl] 4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazine-1-carboxylate
CID 168264548
1-(2-(3-(4-Fluorophenyl)-1-phenyl-1h-pyrazol-4-yl)-5-(pyridin-4-yl)-1,3,4-oxadiazol-3(2h)-yl)ethanone
CID 129883886
Benzyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate
CID 146167879
3-(methoxymethyl)-1-propan-2-yl-6-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 118746180

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate (CID 90461612) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is O=C(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCn2nc(-c3cccnc3)cc2C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is PIGWWWOQODXFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O2/c22-20(23,24)15-6-13(7-16(8-15)21(25,26)27)12-33-19(32)30-4-5-31-17(11-30)9-18(29-31)14-2-1-3-28-10-14/h1-3,6-10H,4-5,11-12H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 470.37 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 90461612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).