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

C18H27F2N3O2 — CID 123782421

IUPACtert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-ethylpyrazol-5-yl]azetidine-1-carboxylate
SMILESCCc1cc(C2CN(C(=O)OC(C)(C)C)C2)n(C2CCC(F)(F)C2)n1
InChIInChI=1S/C18H27F2N3O2/c1-5-13-8-15(23(21-13)14-6-7-18(19,20)9-14)12-10-22(11-12)16(24)25-17(2,3)4/h8,12,14H,5-7,9-11H2,1-4H3
InChIKeyRGKIKEVRVPESQU-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.14
Rot. Bonds3

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

tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-ethylpyrazol-5-yl]azetidine-1-carboxylate (PubChem CID 123782421) has the molecular formula C18H27F2N3O2 and a molecular weight of 355.43 g/mol. Its IUPAC name is tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-ethylpyrazol-5-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-ethylpyrazol-5-yl]azetidine-1-carboxylate
PubChem CID123782421
Molecular FormulaC18H27F2N3O2
Molecular Weight355.43 g/mol
Exact Mass355.21
IUPAC Nametert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-ethylpyrazol-5-yl]azetidine-1-carboxylate
SMILESCCc1cc(C2CN(C(=O)OC(C)(C)C)C2)n(C2CCC(F)(F)C2)n1
InChIInChI=1S/C18H27F2N3O2/c1-5-13-8-15(23(21-13)14-6-7-18(19,20)9-14)12-10-22(11-12)16(24)25-17(2,3)4/h8,12,14H,5-7,9-11H2,1-4H3
InChIKeyRGKIKEVRVPESQU-UHFFFAOYSA-N
XLogP4.14
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.14
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-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]azetidine-1-carboxylate
CID 126489454
Tert-butyl 4-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]piperidine-1-carboxylate
CID 126489532
Methyl 2-methyl-4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 134331624
3-[1-(3,3-Difluorocyclopentyl)-3-iodopyrazol-5-yl]azetidine-1-carboxylic acid
CID 141405156
Tert-butyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 144510726

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-ethylpyrazol-5-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-ethylpyrazol-5-yl]azetidine-1-carboxylate (CID 123782421) is tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-ethylpyrazol-5-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-ethylpyrazol-5-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-ethylpyrazol-5-yl]azetidine-1-carboxylate is CCc1cc(C2CN(C(=O)OC(C)(C)C)C2)n(C2CCC(F)(F)C2)n1.
What is the InChIKey of tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-ethylpyrazol-5-yl]azetidine-1-carboxylate?
The InChIKey is RGKIKEVRVPESQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O2/c1-5-13-8-15(23(21-13)14-6-7-18(19,20)9-14)12-10-22(11-12)16(24)25-17(2,3)4/h8,12,14H,5-7,9-11H2,1-4H3.
What are the key properties of tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-ethylpyrazol-5-yl]azetidine-1-carboxylate?
tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-ethylpyrazol-5-yl]azetidine-1-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-ethylpyrazol-5-yl]azetidine-1-carboxylate is sourced from PubChem (CID 123782421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).