4,7-difluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

C12H19F2N3 — CID 176569428

IUPAC4,7-difluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESFC1CCC(F)C2C(C3=CCCNC3)NNC12
InChIInChI=1S/C12H19F2N3/c13-8-3-4-9(14)12-10(8)11(16-17-12)7-2-1-5-15-6-7/h2,8-12,15-17H,1,3-6H2
InChIKeyWHUJTIVFKLTHMQ-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.84
Rot. Bonds1

About 4,7-difluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

4,7-difluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 176569428) has the molecular formula C12H19F2N3 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4,7-difluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name4,7-difluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID176569428
Molecular FormulaC12H19F2N3
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4,7-difluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESFC1CCC(F)C2C(C3=CCCNC3)NNC12
InChIInChI=1S/C12H19F2N3/c13-8-3-4-9(14)12-10(8)11(16-17-12)7-2-1-5-15-6-7/h2,8-12,15-17H,1,3-6H2
InChIKeyWHUJTIVFKLTHMQ-UHFFFAOYSA-N
XLogP0.84
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(Trifluoromethyl)-2,3,4,4A,8,8A,9,9A-octahydro-1H-carbazole
CID 71413298
7-[(2R)-azetidin-2-yl]-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 176569201
3-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyridine
CID 176569229
3-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 176569581
3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 176569703

Frequently Asked Questions

What is the IUPAC name of 4,7-difluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 4,7-difluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 176569428) is 4,7-difluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 4,7-difluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 4,7-difluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is FC1CCC(F)C2C(C3=CCCNC3)NNC12.
What is the InChIKey of 4,7-difluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is WHUJTIVFKLTHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3/c13-8-3-4-9(14)12-10(8)11(16-17-12)7-2-1-5-15-6-7/h2,8-12,15-17H,1,3-6H2.
What are the key properties of 4,7-difluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
4,7-difluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 243.30 g/mol, XLogP of 0.84, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-difluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 176569428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).