4-[3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile

C21H16F4N4O — CID 135249313

IUPAC4-[3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
SMILESN#CC1CC=C(c2nccn3ncc(-c4ccc(OCC(F)(F)F)c(F)c4)c23)CC1
InChIInChI=1S/C21H16F4N4O/c22-17-9-15(5-6-18(17)30-12-21(23,24)25)16-11-28-29-8-7-27-19(20(16)29)14-3-1-13(10-26)2-4-14/h3,5-9,11,13H,1-2,4,12H2
InChIKeyNFHVWGKYHQUUMX-UHFFFAOYSA-N
MW416.38 g/mol
LogP5.18
Rot. Bonds4

About 4-[3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile

4-[3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile (PubChem CID 135249313) has the molecular formula C21H16F4N4O and a molecular weight of 416.38 g/mol. Its IUPAC name is 4-[3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name4-[3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
PubChem CID135249313
Molecular FormulaC21H16F4N4O
Molecular Weight416.38 g/mol
Exact Mass416.13
IUPAC Name4-[3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
SMILESN#CC1CC=C(c2nccn3ncc(-c4ccc(OCC(F)(F)F)c(F)c4)c23)CC1
InChIInChI=1S/C21H16F4N4O/c22-17-9-15(5-6-18(17)30-12-21(23,24)25)16-11-28-29-8-7-27-19(20(16)29)14-3-1-13(10-26)2-4-14/h3,5-9,11,13H,1-2,4,12H2
InChIKeyNFHVWGKYHQUUMX-UHFFFAOYSA-N
XLogP5.18
TPSA63.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.38
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?
The IUPAC name of 4-[3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile (CID 135249313) is 4-[3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for 4-[3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?
The canonical SMILES for 4-[3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile is N#CC1CC=C(c2nccn3ncc(-c4ccc(OCC(F)(F)F)c(F)c4)c23)CC1.
What is the InChIKey of 4-[3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?
The InChIKey is NFHVWGKYHQUUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O/c22-17-9-15(5-6-18(17)30-12-21(23,24)25)16-11-28-29-8-7-27-19(20(16)29)14-3-1-13(10-26)2-4-14/h3,5-9,11,13H,1-2,4,12H2.
What are the key properties of 4-[3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile?
4-[3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile has a molecular weight of 416.38 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 135249313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).