3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-ethyl-4,5,6,7-tetrahydroindazole

C16H19F2N3O — CID 129129607

IUPAC3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-ethyl-4,5,6,7-tetrahydroindazole
SMILESCCn1nc(C(F)(F)OCc2ccccn2)c2c1CCCC2
InChIInChI=1S/C16H19F2N3O/c1-2-21-14-9-4-3-8-13(14)15(20-21)16(17,18)22-11-12-7-5-6-10-19-12/h5-7,10H,2-4,8-9,11H2,1H3
InChIKeyZNRFLZYRIBKGJV-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.44
Rot. Bonds5

About 3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-ethyl-4,5,6,7-tetrahydroindazole

3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-ethyl-4,5,6,7-tetrahydroindazole (PubChem CID 129129607) has the molecular formula C16H19F2N3O and a molecular weight of 307.34 g/mol. Its IUPAC name is 3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-ethyl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-ethyl-4,5,6,7-tetrahydroindazole
PubChem CID129129607
Molecular FormulaC16H19F2N3O
Molecular Weight307.34 g/mol
Exact Mass307.15
IUPAC Name3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-ethyl-4,5,6,7-tetrahydroindazole
SMILESCCn1nc(C(F)(F)OCc2ccccn2)c2c1CCCC2
InChIInChI=1S/C16H19F2N3O/c1-2-21-14-9-4-3-8-13(14)15(20-21)16(17,18)22-11-12-7-5-6-10-19-12/h5-7,10H,2-4,8-9,11H2,1H3
InChIKeyZNRFLZYRIBKGJV-UHFFFAOYSA-N
XLogP3.44
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-ethyl-4,5,6,7-tetrahydroindazole?
The IUPAC name of 3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-ethyl-4,5,6,7-tetrahydroindazole (CID 129129607) is 3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-ethyl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-ethyl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-ethyl-4,5,6,7-tetrahydroindazole is CCn1nc(C(F)(F)OCc2ccccn2)c2c1CCCC2.
What is the InChIKey of 3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-ethyl-4,5,6,7-tetrahydroindazole?
The InChIKey is ZNRFLZYRIBKGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O/c1-2-21-14-9-4-3-8-13(14)15(20-21)16(17,18)22-11-12-7-5-6-10-19-12/h5-7,10H,2-4,8-9,11H2,1H3.
What are the key properties of 3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-ethyl-4,5,6,7-tetrahydroindazole?
3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-ethyl-4,5,6,7-tetrahydroindazole has a molecular weight of 307.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-ethyl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 129129607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).