methyl 5-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[3.3.1]nonane-2-carboxylate

C17H24F2N2O2 — CID 155064352

IUPACmethyl 5-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[3.3.1]nonane-2-carboxylate
SMILESCOC(=O)C1CCC2(c3cc(C(C)(F)F)nn3C)CCCC1C2
InChIInChI=1S/C17H24F2N2O2/c1-16(18,19)13-9-14(21(2)20-13)17-7-4-5-11(10-17)12(6-8-17)15(22)23-3/h9,11-12H,4-8,10H2,1-3H3
InChIKeyVOOIXXGXPFGOQV-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.54
Rot. Bonds3

About methyl 5-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[3.3.1]nonane-2-carboxylate

methyl 5-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[3.3.1]nonane-2-carboxylate (PubChem CID 155064352) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl 5-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[3.3.1]nonane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[3.3.1]nonane-2-carboxylate
PubChem CID155064352
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Namemethyl 5-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[3.3.1]nonane-2-carboxylate
SMILESCOC(=O)C1CCC2(c3cc(C(C)(F)F)nn3C)CCCC1C2
InChIInChI=1S/C17H24F2N2O2/c1-16(18,19)13-9-14(21(2)20-13)17-7-4-5-11(10-17)12(6-8-17)15(22)23-3/h9,11-12H,4-8,10H2,1-3H3
InChIKeyVOOIXXGXPFGOQV-UHFFFAOYSA-N
XLogP3.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-[3-(1-fluorocyclopropyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060348
Methyl 4-[5-(1,1-difluoroethyl)-2-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060380
Methyl 4-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060409
Methyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 155060679
Methyl 4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[2.2.2]octane-1-carboxylate;methyl 4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 160786043
3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3,3-difluoropropanoic acid
CID 165742907
Methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate
CID 154683253
Methyl 4-(5-cyclopropyl-1-methylpyrazol-3-yl)bicyclo[2.2.2]octane-1-carboxylate
CID 154683669
Methyl 4-(3-cyclopropyl-1-methylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate
CID 154683771
Methyl 4-(1-methyl-5-propan-2-ylpyrazol-3-yl)bicyclo[2.2.2]octane-1-carboxylate
CID 155060369
Methyl 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate
CID 155060398
(3,5-Dimethylpyrazol-1-yl)methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 24071708

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[3.3.1]nonane-2-carboxylate?
The IUPAC name of methyl 5-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[3.3.1]nonane-2-carboxylate (CID 155064352) is methyl 5-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[3.3.1]nonane-2-carboxylate.
What is the SMILES notation for methyl 5-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[3.3.1]nonane-2-carboxylate?
The canonical SMILES for methyl 5-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[3.3.1]nonane-2-carboxylate is COC(=O)C1CCC2(c3cc(C(C)(F)F)nn3C)CCCC1C2.
What is the InChIKey of methyl 5-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[3.3.1]nonane-2-carboxylate?
The InChIKey is VOOIXXGXPFGOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-16(18,19)13-9-14(21(2)20-13)17-7-4-5-11(10-17)12(6-8-17)15(22)23-3/h9,11-12H,4-8,10H2,1-3H3.
What are the key properties of methyl 5-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[3.3.1]nonane-2-carboxylate?
methyl 5-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[3.3.1]nonane-2-carboxylate has a molecular weight of 326.39 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]bicyclo[3.3.1]nonane-2-carboxylate is sourced from PubChem (CID 155064352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).