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

C16H23N5O5 — CID 171506559

IUPACtert-butyl 5-[4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c([N+](=O)[O-])cnn2C2COC2)C2CC21
InChIInChI=1S/C16H23N5O5/c1-16(2,3)26-15(22)19-5-4-18(11-6-12(11)19)14-13(21(23)24)7-17-20(14)10-8-25-9-10/h7,10-12H,4-6,8-9H2,1-3H3
InChIKeyZNWKTMKXPQRDME-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.56
Rot. Bonds3

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

tert-butyl 5-[4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate (PubChem CID 171506559) has the molecular formula C16H23N5O5 and a molecular weight of 365.39 g/mol. Its IUPAC name is tert-butyl 5-[4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
PubChem CID171506559
Molecular FormulaC16H23N5O5
Molecular Weight365.39 g/mol
Exact Mass365.17
IUPAC Nametert-butyl 5-[4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c([N+](=O)[O-])cnn2C2COC2)C2CC21
InChIInChI=1S/C16H23N5O5/c1-16(2,3)26-15(22)19-5-4-18(11-6-12(11)19)14-13(21(23)24)7-17-20(14)10-8-25-9-10/h7,10-12H,4-6,8-9H2,1-3H3
InChIKeyZNWKTMKXPQRDME-UHFFFAOYSA-N
XLogP1.56
TPSA102.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-[4-bromo-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
CID 171506236
tert-butyl 3-hydroxy-4-(5-methyl-4-nitropyrazol-1-yl)pyrrolidine-1-carboxylate
CID 118288729
tert-butyl (3S)-3-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288867
tert-butyl 5-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
CID 167436672
tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730
tert-butyl 5-(4-methyl-1,3-thiazol-5-yl)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate
CID 171506199
tert-butyl (3S)-4-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-yl]-3-methylpiperazine-1-carboxylate
CID 86679987
tert-butyl 4-(5-ethenyl-4-nitropyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 118288856
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid
CID 86811031
tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 133499427
tert-butyl 4-(1-methyl-4-nitropyrazol-5-yl)-5-oxo-1,4-diazepane-1-carboxylate
CID 86680013
tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 125496377

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate (CID 171506559) is tert-butyl 5-[4-nitro-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-nitro-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c([N+](=O)[O-])cnn2C2COC2)C2CC21.
What is the InChIKey of tert-butyl 5-[4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
The InChIKey is ZNWKTMKXPQRDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O5/c1-16(2,3)26-15(22)19-5-4-18(11-6-12(11)19)14-13(21(23)24)7-17-20(14)10-8-25-9-10/h7,10-12H,4-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 5-[4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate?
tert-butyl 5-[4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-nitro-1-(oxetan-3-yl)pyrazol-5-yl]-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate is sourced from PubChem (CID 171506559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).