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

C16H25F2N5O4 — CID 86679990

IUPACtert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2c([N+](=O)[O-])cnn2C)CC(F)(F)C1
InChIInChI=1S/C16H25F2N5O4/c1-15(2,3)27-14(24)20(4)11-6-7-22(10-16(17,18)8-11)13-12(23(25)26)9-19-21(13)5/h9,11H,6-8,10H2,1-5H3
InChIKeyNWUWGRVNKVKZBI-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.80
Rot. Bonds3

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

tert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-N-methylcarbamate (PubChem CID 86679990) has the molecular formula C16H25F2N5O4 and a molecular weight of 389.40 g/mol. Its IUPAC name is tert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-N-methylcarbamate
PubChem CID86679990
Molecular FormulaC16H25F2N5O4
Molecular Weight389.40 g/mol
Exact Mass389.19
IUPAC Nametert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(c2c([N+](=O)[O-])cnn2C)CC(F)(F)C1
InChIInChI=1S/C16H25F2N5O4/c1-15(2,3)27-14(24)20(4)11-6-7-22(10-16(17,18)8-11)13-12(23(25)26)9-19-21(13)5/h9,11H,6-8,10H2,1-5H3
InChIKeyNWUWGRVNKVKZBI-UHFFFAOYSA-N
XLogP2.80
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
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
(4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane
CID 138974069
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepane
CID 58464884
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)-N-(1-(1-cyclopropylmethyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658414
(R)-N-(1-(1-cyclopropyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 86658415
(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-ylcarbamate
CID 86679991
tert-butyl 4-(4-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl)-1,4-diazepane-1-carboxylate
CID 86679993
4-azido-5-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepane
CID 86680000

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-N-methylcarbamate (CID 86679990) is tert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(c2c([N+](=O)[O-])cnn2C)CC(F)(F)C1.
What is the InChIKey of tert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-N-methylcarbamate?
The InChIKey is NWUWGRVNKVKZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N5O4/c1-15(2,3)27-14(24)20(4)11-6-7-22(10-16(17,18)8-11)13-12(23(25)26)9-19-21(13)5/h9,11H,6-8,10H2,1-5H3.
What are the key properties of tert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-N-methylcarbamate?
tert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-N-methylcarbamate has a molecular weight of 389.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 86679990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).