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

C15H17F2N3O — CID 90167666

IUPAC3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-methyl-4,5,6,7-tetrahydroindazole
SMILESCn1nc(C(F)(F)OCc2ccccn2)c2c1CCCC2
InChIInChI=1S/C15H17F2N3O/c1-20-13-8-3-2-7-12(13)14(19-20)15(16,17)21-10-11-6-4-5-9-18-11/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyCAFCGJDQJVPXLQ-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.96
Rot. Bonds4

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

3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-methyl-4,5,6,7-tetrahydroindazole (PubChem CID 90167666) has the molecular formula C15H17F2N3O and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-methyl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-methyl-4,5,6,7-tetrahydroindazole
PubChem CID90167666
Molecular FormulaC15H17F2N3O
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-methyl-4,5,6,7-tetrahydroindazole
SMILESCn1nc(C(F)(F)OCc2ccccn2)c2c1CCCC2
InChIInChI=1S/C15H17F2N3O/c1-20-13-8-3-2-7-12(13)14(19-20)15(16,17)21-10-11-6-4-5-9-18-11/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyCAFCGJDQJVPXLQ-UHFFFAOYSA-N
XLogP2.96
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 132412
CID 132412
CID 73293373
CID 73293373
CID 25060019
CID 25060019
CID 172639005
CID 172639005
CID 3037765
CID 3037765
CID 97519988
CID 97519988
CID 118740130
CID 118740130
CID 118740141
CID 118740141
CID 118744325
CID 118744325
CID 118746330
CID 118746330
CID 118746714
CID 118746714
CID 118747137
CID 118747137

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-methyl-4,5,6,7-tetrahydroindazole?
The IUPAC name of 3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-methyl-4,5,6,7-tetrahydroindazole (CID 90167666) is 3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-methyl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-methyl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-methyl-4,5,6,7-tetrahydroindazole is Cn1nc(C(F)(F)OCc2ccccn2)c2c1CCCC2.
What is the InChIKey of 3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-methyl-4,5,6,7-tetrahydroindazole?
The InChIKey is CAFCGJDQJVPXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O/c1-20-13-8-3-2-7-12(13)14(19-20)15(16,17)21-10-11-6-4-5-9-18-11/h4-6,9H,2-3,7-8,10H2,1H3.
What are the key properties of 3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-methyl-4,5,6,7-tetrahydroindazole?
3-[difluoro(pyridin-2-ylmethoxy)methyl]-1-methyl-4,5,6,7-tetrahydroindazole has a molecular weight of 293.32 g/mol, XLogP of 2.96, 4 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-methyl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 90167666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).