4-fluoro-4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde

C8H9FN2O — CID 105433699

IUPAC4-fluoro-4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde
SMILESO=Cc1n[nH]c2c1C(F)CCC2
InChIInChI=1S/C8H9FN2O/c9-5-2-1-3-6-8(5)7(4-12)11-10-6/h4-5H,1-3H2,(H,10,11)
InChIKeyJVLMTKHFQQZHDK-UHFFFAOYSA-N
MW168.17 g/mol
LogP1.57
Rot. Bonds1

About 4-fluoro-4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde

4-fluoro-4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde (PubChem CID 105433699) has the molecular formula C8H9FN2O and a molecular weight of 168.17 g/mol. Its IUPAC name is 4-fluoro-4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde.

Molecular Properties

Compound Name4-fluoro-4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde
PubChem CID105433699
Molecular FormulaC8H9FN2O
Molecular Weight168.17 g/mol
Exact Mass168.07
IUPAC Name4-fluoro-4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde
SMILESO=Cc1n[nH]c2c1C(F)CCC2
InChIInChI=1S/C8H9FN2O/c9-5-2-1-3-6-8(5)7(4-12)11-10-6/h4-5H,1-3H2,(H,10,11)
InChIKeyJVLMTKHFQQZHDK-UHFFFAOYSA-N
XLogP1.57
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde?
The IUPAC name of 4-fluoro-4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde (CID 105433699) is 4-fluoro-4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde.
What is the SMILES notation for 4-fluoro-4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde?
The canonical SMILES for 4-fluoro-4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde is O=Cc1n[nH]c2c1C(F)CCC2.
What is the InChIKey of 4-fluoro-4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde?
The InChIKey is JVLMTKHFQQZHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O/c9-5-2-1-3-6-8(5)7(4-12)11-10-6/h4-5H,1-3H2,(H,10,11).
What are the key properties of 4-fluoro-4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde?
4-fluoro-4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde has a molecular weight of 168.17 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4,5,6,7-tetrahydro-1H-indazole-3-carbaldehyde is sourced from PubChem (CID 105433699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).