4-[1-[5-[6-fluoro-3-(1H-indazol-6-yl)-1,2-dihydrobenzotriazol-5-yl]pyrazol-1-yl]ethyl]benzonitrile

C25H19FN8 — CID 146433490

IUPAC4-[1-[5-[6-fluoro-3-(1H-indazol-6-yl)-1,2-dihydrobenzotriazol-5-yl]pyrazol-1-yl]ethyl]benzonitrile
SMILESCC(c1ccc(C#N)cc1)n1nccc1-c1cc2c(cc1F)NNN2c1ccc2cn[nH]c2c1
InChIInChI=1S/C25H19FN8/c1-15(17-4-2-16(13-27)3-5-17)33-24(8-9-29-33)20-11-25-23(12-21(20)26)31-32-34(25)19-7-6-18-14-28-30-22(18)10-19/h2-12,14-15,31-32H,1H3,(H,28,30)
InChIKeyPGPHQFXAMGWNEP-UHFFFAOYSA-N
MW450.48 g/mol
LogP5.03
Rot. Bonds4

About 4-[1-[5-[6-fluoro-3-(1H-indazol-6-yl)-1,2-dihydrobenzotriazol-5-yl]pyrazol-1-yl]ethyl]benzonitrile

4-[1-[5-[6-fluoro-3-(1H-indazol-6-yl)-1,2-dihydrobenzotriazol-5-yl]pyrazol-1-yl]ethyl]benzonitrile (PubChem CID 146433490) has the molecular formula C25H19FN8 and a molecular weight of 450.48 g/mol. Its IUPAC name is 4-[1-[5-[6-fluoro-3-(1H-indazol-6-yl)-1,2-dihydrobenzotriazol-5-yl]pyrazol-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[5-[6-fluoro-3-(1H-indazol-6-yl)-1,2-dihydrobenzotriazol-5-yl]pyrazol-1-yl]ethyl]benzonitrile
PubChem CID146433490
Molecular FormulaC25H19FN8
Molecular Weight450.48 g/mol
Exact Mass450.17
IUPAC Name4-[1-[5-[6-fluoro-3-(1H-indazol-6-yl)-1,2-dihydrobenzotriazol-5-yl]pyrazol-1-yl]ethyl]benzonitrile
SMILESCC(c1ccc(C#N)cc1)n1nccc1-c1cc2c(cc1F)NNN2c1ccc2cn[nH]c2c1
InChIInChI=1S/C25H19FN8/c1-15(17-4-2-16(13-27)3-5-17)33-24(8-9-29-33)20-11-25-23(12-21(20)26)31-32-34(25)19-7-6-18-14-28-30-22(18)10-19/h2-12,14-15,31-32H,1H3,(H,28,30)
InChIKeyPGPHQFXAMGWNEP-UHFFFAOYSA-N
XLogP5.03
TPSA97.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.48
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[6-fluoro-3-(1H-indazol-6-yl)-1,2-dihydrobenzotriazol-5-yl]pyrazol-1-yl]ethyl]benzonitrile?
The IUPAC name of 4-[1-[5-[6-fluoro-3-(1H-indazol-6-yl)-1,2-dihydrobenzotriazol-5-yl]pyrazol-1-yl]ethyl]benzonitrile (CID 146433490) is 4-[1-[5-[6-fluoro-3-(1H-indazol-6-yl)-1,2-dihydrobenzotriazol-5-yl]pyrazol-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[5-[6-fluoro-3-(1H-indazol-6-yl)-1,2-dihydrobenzotriazol-5-yl]pyrazol-1-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[5-[6-fluoro-3-(1H-indazol-6-yl)-1,2-dihydrobenzotriazol-5-yl]pyrazol-1-yl]ethyl]benzonitrile is CC(c1ccc(C#N)cc1)n1nccc1-c1cc2c(cc1F)NNN2c1ccc2cn[nH]c2c1.
What is the InChIKey of 4-[1-[5-[6-fluoro-3-(1H-indazol-6-yl)-1,2-dihydrobenzotriazol-5-yl]pyrazol-1-yl]ethyl]benzonitrile?
The InChIKey is PGPHQFXAMGWNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN8/c1-15(17-4-2-16(13-27)3-5-17)33-24(8-9-29-33)20-11-25-23(12-21(20)26)31-32-34(25)19-7-6-18-14-28-30-22(18)10-19/h2-12,14-15,31-32H,1H3,(H,28,30).
What are the key properties of 4-[1-[5-[6-fluoro-3-(1H-indazol-6-yl)-1,2-dihydrobenzotriazol-5-yl]pyrazol-1-yl]ethyl]benzonitrile?
4-[1-[5-[6-fluoro-3-(1H-indazol-6-yl)-1,2-dihydrobenzotriazol-5-yl]pyrazol-1-yl]ethyl]benzonitrile has a molecular weight of 450.48 g/mol, XLogP of 5.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[6-fluoro-3-(1H-indazol-6-yl)-1,2-dihydrobenzotriazol-5-yl]pyrazol-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 146433490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).