1-(1H-indazol-6-yl)-6-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzotriazole

C23H14F3N7 — CID 155525981

IUPAC1-(1H-indazol-6-yl)-6-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzotriazole
SMILESFC(F)(F)c1cccc(-n2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1
InChIInChI=1S/C23H14F3N7/c24-23(25,26)16-2-1-3-17(11-16)32-21(8-9-28-32)14-5-7-19-22(10-14)33(31-30-19)18-6-4-15-13-27-29-20(15)12-18/h1-13H,(H,27,29)
InChIKeyGITOXCOFIDPNCA-UHFFFAOYSA-N
MW445.41 g/mol
LogP5.17
Rot. Bonds3

About 1-(1H-indazol-6-yl)-6-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzotriazole

1-(1H-indazol-6-yl)-6-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzotriazole (PubChem CID 155525981) has the molecular formula C23H14F3N7 and a molecular weight of 445.41 g/mol. Its IUPAC name is 1-(1H-indazol-6-yl)-6-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzotriazole.

Molecular Properties

Compound Name1-(1H-indazol-6-yl)-6-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzotriazole
PubChem CID155525981
Molecular FormulaC23H14F3N7
Molecular Weight445.41 g/mol
Exact Mass445.13
IUPAC Name1-(1H-indazol-6-yl)-6-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzotriazole
SMILESFC(F)(F)c1cccc(-n2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1
InChIInChI=1S/C23H14F3N7/c24-23(25,26)16-2-1-3-17(11-16)32-21(8-9-28-32)14-5-7-19-22(10-14)33(31-30-19)18-6-4-15-13-27-29-20(15)12-18/h1-13H,(H,27,29)
InChIKeyGITOXCOFIDPNCA-UHFFFAOYSA-N
XLogP5.17
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.41
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-6-yl)-6-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzotriazole?
The IUPAC name of 1-(1H-indazol-6-yl)-6-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzotriazole (CID 155525981) is 1-(1H-indazol-6-yl)-6-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzotriazole.
What is the SMILES notation for 1-(1H-indazol-6-yl)-6-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzotriazole?
The canonical SMILES for 1-(1H-indazol-6-yl)-6-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzotriazole is FC(F)(F)c1cccc(-n2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1.
What is the InChIKey of 1-(1H-indazol-6-yl)-6-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzotriazole?
The InChIKey is GITOXCOFIDPNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N7/c24-23(25,26)16-2-1-3-17(11-16)32-21(8-9-28-32)14-5-7-19-22(10-14)33(31-30-19)18-6-4-15-13-27-29-20(15)12-18/h1-13H,(H,27,29).
What are the key properties of 1-(1H-indazol-6-yl)-6-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzotriazole?
1-(1H-indazol-6-yl)-6-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzotriazole has a molecular weight of 445.41 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-6-yl)-6-[2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzotriazole is sourced from PubChem (CID 155525981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).