tert-butyl N-[6,6-difluoro-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate

C16H25F2N5O4 — CID 86713004

IUPACtert-butyl N-[6,6-difluoro-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(C)(NC(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C16H25F2N5O4/c1-14(2,3)27-13(24)20-15(4)6-7-22(10-16(17,18)9-15)12-11(23(25)26)8-19-21(12)5/h8H,6-7,9-10H2,1-5H3,(H,20,24)
InChIKeyZPEDXRSHUNUFMG-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl N-[6,6-difluoro-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate

tert-butyl N-[6,6-difluoro-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate (PubChem CID 86713004) has the molecular formula C16H25F2N5O4 and a molecular weight of 389.40 g/mol. Its IUPAC name is tert-butyl N-[6,6-difluoro-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6,6-difluoro-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
PubChem CID86713004
Molecular FormulaC16H25F2N5O4
Molecular Weight389.40 g/mol
Exact Mass389.19
IUPAC Nametert-butyl N-[6,6-difluoro-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(C)(NC(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C16H25F2N5O4/c1-14(2,3)27-13(24)20-15(4)6-7-22(10-16(17,18)9-15)12-11(23(25)26)8-19-21(12)5/h8H,6-7,9-10H2,1-5H3,(H,20,24)
InChIKeyZPEDXRSHUNUFMG-UHFFFAOYSA-N
XLogP2.85
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.85
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-[(4R,5R)-1-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate
CID 89456573
N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658409
(R)-N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658410
(S)-N-(1-(1-ethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658412
(R)-2,2,2-trifluoro-N-(1-(1-isopropyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)acetamide
CID 86658425
tert-butyl 6,6-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl(methyl)carbamate
CID 86679990
tert-butyl 6,6-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-ylcarbamate
CID 86679991
tert-butyl 4-(4-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl)-1,4-diazepane-1-carboxylate
CID 86679993
tert-Butyl 1-(4-amino-1-methyl-1H-pyrazol-5-yl)-5-fluoroazepan-4-ylcarbamate
CID 86680025
tert-butyl 6-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-ylcarbamate
CID 86680065
tert-butyl 5-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-ylcarbamate
CID 86680072
(R)-N-(1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86712989

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6,6-difluoro-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[6,6-difluoro-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate (CID 86713004) is tert-butyl N-[6,6-difluoro-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6,6-difluoro-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6,6-difluoro-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate is Cn1ncc([N+](=O)[O-])c1N1CCC(C)(NC(=O)OC(C)(C)C)CC(F)(F)C1.
What is the InChIKey of tert-butyl N-[6,6-difluoro-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate?
The InChIKey is ZPEDXRSHUNUFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N5O4/c1-14(2,3)27-13(24)20-15(4)6-7-22(10-16(17,18)9-15)12-11(23(25)26)8-19-21(12)5/h8H,6-7,9-10H2,1-5H3,(H,20,24).
What are the key properties of tert-butyl N-[6,6-difluoro-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate?
tert-butyl N-[6,6-difluoro-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate has a molecular weight of 389.40 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6,6-difluoro-4-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate is sourced from PubChem (CID 86713004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).