tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane

C17H31N3O2 — CID 144669766

IUPACtert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane
SMILESCC.Cc1cc(C(C)C)nn1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25N3O2.C2H6/c1-10(2)13-7-11(3)18(16-13)12-8-17(9-12)14(19)20-15(4,5)6;1-2/h7,10,12H,8-9H2,1-6H3;1-2H3
InChIKeyOJEZHUSUWKQFGD-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.13
Rot. Bonds2

About tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane

tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane (PubChem CID 144669766) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane
PubChem CID144669766
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Nametert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane
SMILESCC.Cc1cc(C(C)C)nn1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H25N3O2.C2H6/c1-10(2)13-7-11(3)18(16-13)12-8-17(9-12)14(19)20-15(4,5)6;1-2/h7,10,12H,8-9H2,1-6H3;1-2H3
InChIKeyOJEZHUSUWKQFGD-UHFFFAOYSA-N
XLogP4.13
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-3-carboxylate
CID 138857556
tert-butyl 3-(5-methylpyrazol-1-yl)azetidine-1-carboxylate;ethane
CID 144996243
tert-butyl (4R)-3-(3,5-dimethylpyrazol-1-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846216
tert-butyl 4-propan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
CID 136839020
ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate
CID 138857558
ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate
CID 169254020
tert-butyl 3-(5-fluorosulfonylpyrazol-1-yl)azetidine-1-carboxylate
CID 167739273
potassium trifluoro-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-3-yl]boranuide
CID 167740536
ditert-butyl (1R,6S)-8,10-diazabicyclo[4.3.1]dec-3-ene-8,10-dicarboxylate
CID 23635831
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate
CID 178043117
tert-butyl 3-(4-bromo-3-propan-2-ylpyrazol-1-yl)pyrrolidine-1-carboxylate
CID 170987412

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane (CID 144669766) is tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane is CC.Cc1cc(C(C)C)nn1C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane?
The InChIKey is OJEZHUSUWKQFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2.C2H6/c1-10(2)13-7-11(3)18(16-13)12-8-17(9-12)14(19)20-15(4,5)6;1-2/h7,10,12H,8-9H2,1-6H3;1-2H3.
What are the key properties of tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane?
tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane has a molecular weight of 309.45 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-methyl-3-propan-2-ylpyrazol-1-yl)azetidine-1-carboxylate;ethane is sourced from PubChem (CID 144669766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).