tert-butyl 3-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]azetidine-1-carboxylate

C17H25F2N3O2 — CID 126489454

IUPACtert-butyl 3-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]azetidine-1-carboxylate
SMILESCc1cc(C2CN(C(=O)OC(C)(C)C)C2)n(C2CCC(F)(F)C2)n1
InChIInChI=1S/C17H25F2N3O2/c1-11-7-14(22(20-11)13-5-6-17(18,19)8-13)12-9-21(10-12)15(23)24-16(2,3)4/h7,12-13H,5-6,8-10H2,1-4H3
InChIKeyPRNAXZXKJSVWMO-UHFFFAOYSA-N
MW341.40 g/mol
LogP3.89
Rot. Bonds2

About tert-butyl 3-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]azetidine-1-carboxylate

tert-butyl 3-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]azetidine-1-carboxylate (PubChem CID 126489454) has the molecular formula C17H25F2N3O2 and a molecular weight of 341.40 g/mol. Its IUPAC name is tert-butyl 3-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]azetidine-1-carboxylate
PubChem CID126489454
Molecular FormulaC17H25F2N3O2
Molecular Weight341.40 g/mol
Exact Mass341.19
IUPAC Nametert-butyl 3-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]azetidine-1-carboxylate
SMILESCc1cc(C2CN(C(=O)OC(C)(C)C)C2)n(C2CCC(F)(F)C2)n1
InChIInChI=1S/C17H25F2N3O2/c1-11-7-14(22(20-11)13-5-6-17(18,19)8-13)12-9-21(10-12)15(23)24-16(2,3)4/h7,12-13H,5-6,8-10H2,1-4H3
InChIKeyPRNAXZXKJSVWMO-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 71226605
tert-butyl 4-(1-(3,3-difluorocyclopentyl)-3-iodo-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 90292736
tert-butyl (1S,5R)-6-[5-iodo-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90292784
tert-butyl 3-(1-(3,3-difluorocyclopentyl)-3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate
CID 90292797
Tert-butyl 6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 118620134
1-(3,3-Difluorocyclopentyl)-3-ethyl-5-[1-(oxetan-3-yl)azetidin-3-yl]pyrazole
CID 123649991
Tert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123701836
Tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-ethylpyrazol-5-yl]azetidine-1-carboxylate
CID 123782421
1-(3,3-Difluorocyclopentyl)-3-methyl-5-[1-(oxetan-3-yl)azetidin-3-yl]pyrazole
CID 126489528
Tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate
CID 126489532
1-[3-[5-Propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]ethanone
CID 134331553
1-[2-Methyl-4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 134331599

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]azetidine-1-carboxylate (CID 126489454) is tert-butyl 3-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]azetidine-1-carboxylate is Cc1cc(C2CN(C(=O)OC(C)(C)C)C2)n(C2CCC(F)(F)C2)n1.
What is the InChIKey of tert-butyl 3-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]azetidine-1-carboxylate?
The InChIKey is PRNAXZXKJSVWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O2/c1-11-7-14(22(20-11)13-5-6-17(18,19)8-13)12-9-21(10-12)15(23)24-16(2,3)4/h7,12-13H,5-6,8-10H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]azetidine-1-carboxylate has a molecular weight of 341.40 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 126489454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).