tert-butyl 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate

C17H25F2N3O2 — CID 135237360

IUPACtert-butyl 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(C(F)F)cn1)C2
InChIInChI=1S/C17H25F2N3O2/c1-16(2,3)24-15(23)21-6-4-17(5-7-21)8-13(9-17)22-11-12(10-20-22)14(18)19/h10-11,13-14H,4-9H2,1-3H3
InChIKeyXMDARIJFUNFELQ-UHFFFAOYSA-N
MW341.40 g/mol
LogP4.17
Rot. Bonds2

About tert-butyl 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 135237360) has the molecular formula C17H25F2N3O2 and a molecular weight of 341.40 g/mol. Its IUPAC name is tert-butyl 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID135237360
Molecular FormulaC17H25F2N3O2
Molecular Weight341.40 g/mol
Exact Mass341.19
IUPAC Nametert-butyl 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(C(F)F)cn1)C2
InChIInChI=1S/C17H25F2N3O2/c1-16(2,3)24-15(23)21-6-4-17(5-7-21)8-13(9-17)22-11-12(10-20-22)14(18)19/h10-11,13-14H,4-9H2,1-3H3
InChIKeyXMDARIJFUNFELQ-UHFFFAOYSA-N
XLogP4.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-Dimethylethyl 4-(4-ethynyl-1H-pyrazol-1-yl)-1-piperidinecarboxylate
CID 122241582
tert-Butyl 4-[(4-Ethynyl-1H-pyrazol-1-yl)methyl]piperidine-1-carboxylate
CID 139210994
Tert-butyl 2-methyl-4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]piperidine-1-carboxylate
CID 126818100
Tert-butyl 4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 71226272
Tert-butyl 3-fluoro-4-(4-methylpyrazol-1-yl)piperidine-1-carboxylate
CID 123704592
2-Tert-butyl-4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylic acid
CID 130366464
Tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237255
Tert-butyl 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237292
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 135237301
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 2-[4-(trifluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 135237303
Tert-butyl 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237392
[(2R)-1,1,1-trifluorobutan-2-yl] 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 135251235

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 135237360) is tert-butyl 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(n1cc(C(F)F)cn1)C2.
What is the InChIKey of tert-butyl 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is XMDARIJFUNFELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O2/c1-16(2,3)24-15(23)21-6-4-17(5-7-21)8-13(9-17)22-11-12(10-20-22)14(18)19/h10-11,13-14H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 341.40 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(difluoromethyl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 135237360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).