tert-butyl 5-[4-bromo-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate

C16H23BrN4O3 — CID 171506236

IUPACtert-butyl 5-[4-bromo-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(Br)cnn2C2COC2)C2CC21
InChIInChI=1S/C16H23BrN4O3/c1-16(2,3)24-15(22)20-5-4-19(12-6-13(12)20)14-11(17)7-18-21(14)10-8-23-9-10/h7,10,12-13H,4-6,8-9H2,1-3H3
InChIKeyFJQFAXUEQKAOHR-UHFFFAOYSA-N
MW399.29 g/mol
LogP2.41
Rot. Bonds2

About tert-butyl 5-[4-bromo-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate

tert-butyl 5-[4-bromo-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 171506236) has the molecular formula C16H23BrN4O3 and a molecular weight of 399.29 g/mol. Its IUPAC name is tert-butyl 5-[4-bromo-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-bromo-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID171506236
Molecular FormulaC16H23BrN4O3
Molecular Weight399.29 g/mol
Exact Mass398.10
IUPAC Nametert-butyl 5-[4-bromo-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c(Br)cnn2C2COC2)C2CC21
InChIInChI=1S/C16H23BrN4O3/c1-16(2,3)24-15(22)20-5-4-19(12-6-13(12)20)14-11(17)7-18-21(14)10-8-23-9-10/h7,10,12-13H,4-6,8-9H2,1-3H3
InChIKeyFJQFAXUEQKAOHR-UHFFFAOYSA-N
XLogP2.41
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 5-[4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
CID 171506559
tert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
CID 167436672
tert-butyl 5-(4-methyl-1,3-thiazol-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
CID 171506199
tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate
CID 118961780
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
tert-butyl 3-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 169121258
tert-butyl 3-[amino-(4-bromo-1-methylpyrazol-5-yl)methyl]morpholine-4-carboxylate
CID 103554501
ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate
CID 22609586
tert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 176817106
tert-butyl (2S,4S)-2-methyl-4-[5-[1-(oxetan-3-yl)indazol-6-yl]-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylate
CID 137439350
tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 164920599
tert-butyl (2S,6S)-4-oxa-1,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-7-carboxylate
CID 42611649

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-bromo-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[4-bromo-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate (CID 171506236) is tert-butyl 5-[4-bromo-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-bromo-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[4-bromo-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c(Br)cnn2C2COC2)C2CC21.
What is the InChIKey of tert-butyl 5-[4-bromo-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is FJQFAXUEQKAOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O3/c1-16(2,3)24-15(22)20-5-4-19(12-6-13(12)20)14-11(17)7-18-21(14)10-8-23-9-10/h7,10,12-13H,4-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 5-[4-bromo-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
tert-butyl 5-[4-bromo-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 399.29 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-bromo-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 171506236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).