1,2,3,3,3a,4-hexadeuterio-4-fluoroindazole

C7H9FN2 — CID 150814044

IUPAC1,2,3,3,3a,4-hexadeuterio-4-fluoroindazole
SMILES[2H]N1C2=CC=CC([2H])(F)C2([2H])C([2H])([2H])N1[2H]
InChIInChI=1S/C7H9FN2/c8-6-2-1-3-7-5(6)4-9-10-7/h1-3,5-6,9-10H,4H2/i4D2,5D,6D/hD2
InChIKeyKIMKGDZELXYESF-VLCRPDMVSA-N
MW146.20 g/mol
LogP0.50
Rot. Bonds

About 1,2,3,3,3a,4-hexadeuterio-4-fluoroindazole

1,2,3,3,3a,4-hexadeuterio-4-fluoroindazole (PubChem CID 150814044) has the molecular formula C7H9FN2 and a molecular weight of 146.20 g/mol. Its IUPAC name is 1,2,3,3,3a,4-hexadeuterio-4-fluoroindazole.

Molecular Properties

Compound Name1,2,3,3,3a,4-hexadeuterio-4-fluoroindazole
PubChem CID150814044
Molecular FormulaC7H9FN2
Molecular Weight146.20 g/mol
Exact Mass146.11
IUPAC Name1,2,3,3,3a,4-hexadeuterio-4-fluoroindazole
SMILES[2H]N1C2=CC=CC([2H])(F)C2([2H])C([2H])([2H])N1[2H]
InChIInChI=1S/C7H9FN2/c8-6-2-1-3-7-5(6)4-9-10-7/h1-3,5-6,9-10H,4H2/i4D2,5D,6D/hD2
InChIKeyKIMKGDZELXYESF-VLCRPDMVSA-N
XLogP0.50
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.20
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3,3a,4-hexadeuterio-4-fluoroindazole?
The IUPAC name of 1,2,3,3,3a,4-hexadeuterio-4-fluoroindazole (CID 150814044) is 1,2,3,3,3a,4-hexadeuterio-4-fluoroindazole.
What is the SMILES notation for 1,2,3,3,3a,4-hexadeuterio-4-fluoroindazole?
The canonical SMILES for 1,2,3,3,3a,4-hexadeuterio-4-fluoroindazole is [2H]N1C2=CC=CC([2H])(F)C2([2H])C([2H])([2H])N1[2H].
What is the InChIKey of 1,2,3,3,3a,4-hexadeuterio-4-fluoroindazole?
The InChIKey is KIMKGDZELXYESF-VLCRPDMVSA-N. The full InChI is InChI=1S/C7H9FN2/c8-6-2-1-3-7-5(6)4-9-10-7/h1-3,5-6,9-10H,4H2/i4D2,5D,6D/hD2.
What are the key properties of 1,2,3,3,3a,4-hexadeuterio-4-fluoroindazole?
1,2,3,3,3a,4-hexadeuterio-4-fluoroindazole has a molecular weight of 146.20 g/mol, XLogP of 0.50, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3,3a,4-hexadeuterio-4-fluoroindazole is sourced from PubChem (CID 150814044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).