tert-butyl N-[5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate

C15H24FN5O4 — CID 86680072

IUPACtert-butyl N-[5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(F)C(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H24FN5O4/c1-15(2,3)25-14(22)18-11-6-8-20(7-5-10(11)16)13-12(21(23)24)9-17-19(13)4/h9-11H,5-8H2,1-4H3,(H,18,22)
InChIKeyKXJJMKABNDLZAV-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.16
Rot. Bonds3

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

tert-butyl N-[5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate (PubChem CID 86680072) has the molecular formula C15H24FN5O4 and a molecular weight of 357.39 g/mol. Its IUPAC name is tert-butyl N-[5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
PubChem CID86680072
Molecular FormulaC15H24FN5O4
Molecular Weight357.39 g/mol
Exact Mass357.18
IUPAC Nametert-butyl N-[5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(F)C(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H24FN5O4/c1-15(2,3)25-14(22)18-11-6-8-20(7-5-10(11)16)13-12(21(23)24)9-17-19(13)4/h9-11H,5-8H2,1-4H3,(H,18,22)
InChIKeyKXJJMKABNDLZAV-UHFFFAOYSA-N
XLogP2.16
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate (CID 86680072) is tert-butyl N-[5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate is Cn1ncc([N+](=O)[O-])c1N1CCC(F)C(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate?
The InChIKey is KXJJMKABNDLZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN5O4/c1-15(2,3)25-14(22)18-11-6-8-20(7-5-10(11)16)13-12(21(23)24)9-17-19(13)4/h9-11H,5-8H2,1-4H3,(H,18,22).
What are the key properties of tert-butyl N-[5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate?
tert-butyl N-[5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate has a molecular weight of 357.39 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate is sourced from PubChem (CID 86680072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).