1-(3-bromo-4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonitrile

C14H11BrFN3 — CID 170619632

IUPAC1-(3-bromo-4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonitrile
SMILESN#Cc1nn(-c2ccc(F)c(Br)c2)c2c1CCCC2
InChIInChI=1S/C14H11BrFN3/c15-11-7-9(5-6-12(11)16)19-14-4-2-1-3-10(14)13(8-17)18-19/h5-7H,1-4H2
InChIKeyXWMRHKXIMSOPSP-UHFFFAOYSA-N
MW320.17 g/mol
LogP3.52
Rot. Bonds1

About 1-(3-bromo-4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonitrile

1-(3-bromo-4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonitrile (PubChem CID 170619632) has the molecular formula C14H11BrFN3 and a molecular weight of 320.17 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonitrile.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonitrile
PubChem CID170619632
Molecular FormulaC14H11BrFN3
Molecular Weight320.17 g/mol
Exact Mass319.01
IUPAC Name1-(3-bromo-4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonitrile
SMILESN#Cc1nn(-c2ccc(F)c(Br)c2)c2c1CCCC2
InChIInChI=1S/C14H11BrFN3/c15-11-7-9(5-6-12(11)16)19-14-4-2-1-3-10(14)13(8-17)18-19/h5-7H,1-4H2
InChIKeyXWMRHKXIMSOPSP-UHFFFAOYSA-N
XLogP3.52
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonitrile?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonitrile (CID 170619632) is 1-(3-bromo-4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonitrile.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonitrile?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonitrile is N#Cc1nn(-c2ccc(F)c(Br)c2)c2c1CCCC2.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonitrile?
The InChIKey is XWMRHKXIMSOPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3/c15-11-7-9(5-6-12(11)16)19-14-4-2-1-3-10(14)13(8-17)18-19/h5-7H,1-4H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonitrile?
1-(3-bromo-4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonitrile has a molecular weight of 320.17 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonitrile is sourced from PubChem (CID 170619632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).