tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate

C15H24N4O5 — CID 144595344

IUPACtert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
SMILESCn1ncc([N+](=O)[O-])c1C1CCC(NC(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C15H24N4O5/c1-15(2,3)24-14(20)17-10-5-6-12(23-8-7-10)13-11(19(21)22)9-16-18(13)4/h9-10,12H,5-8H2,1-4H3,(H,17,20)
InChIKeySAUWXOJTDTUFBL-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.46
Rot. Bonds3

About tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate

tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate (PubChem CID 144595344) has the molecular formula C15H24N4O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
PubChem CID144595344
Molecular FormulaC15H24N4O5
Molecular Weight340.38 g/mol
Exact Mass340.17
IUPAC Nametert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
SMILESCn1ncc([N+](=O)[O-])c1C1CCC(NC(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C15H24N4O5/c1-15(2,3)24-14(20)17-10-5-6-12(23-8-7-10)13-11(19(21)22)9-16-18(13)4/h9-10,12H,5-8H2,1-4H3,(H,17,20)
InChIKeySAUWXOJTDTUFBL-UHFFFAOYSA-N
XLogP2.46
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 118270554
tert-butyl N-[(3S,4R,7S)-3-methoxy-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 86713843
tert-butyl N-[3-methoxy-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 123886171
[(3R,4R,7R)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamic acid
CID 118269931
tert-butyl N-[(4R,5R)-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
CID 125496377
[7-(1-methyl-4-nitropyrazol-5-yl)-3-(trideuteriomethoxy)oxepan-4-yl]carbamic acid
CID 90072847
tert-butyl N-[(7S)-3,3-difluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ylidene]carbamate
CID 162596289
(4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol
CID 90085212
[(3R,4R,7R)-3-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl] acetate
CID 125493182
[(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate
CID 125490101
5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole
CID 144923536
(4R,7R)-4-azido-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
CID 118270368

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate (CID 144595344) is tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate is Cn1ncc([N+](=O)[O-])c1C1CCC(NC(=O)OC(C)(C)C)CCO1.
What is the InChIKey of tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate?
The InChIKey is SAUWXOJTDTUFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O5/c1-15(2,3)24-14(20)17-10-5-6-12(23-8-7-10)13-11(19(21)22)9-16-18(13)4/h9-10,12H,5-8H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate?
tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate has a molecular weight of 340.38 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate is sourced from PubChem (CID 144595344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).