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

C15H23F2N5O4 — CID 86679991

IUPACtert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(NC(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C15H23F2N5O4/c1-14(2,3)26-13(23)19-10-5-6-21(9-15(16,17)7-10)12-11(22(24)25)8-18-20(12)4/h8,10H,5-7,9H2,1-4H3,(H,19,23)
InChIKeyOIQGDXURGUFLKR-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.46
Rot. Bonds3

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

tert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate (PubChem CID 86679991) has the molecular formula C15H23F2N5O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is tert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
PubChem CID86679991
Molecular FormulaC15H23F2N5O4
Molecular Weight375.38 g/mol
Exact Mass375.17
IUPAC Nametert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate
SMILESCn1ncc([N+](=O)[O-])c1N1CCC(NC(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C15H23F2N5O4/c1-14(2,3)26-13(23)19-10-5-6-21(9-15(16,17)7-10)12-11(22(24)25)8-18-20(12)4/h8,10H,5-7,9H2,1-4H3,(H,19,23)
InChIKeyOIQGDXURGUFLKR-UHFFFAOYSA-N
XLogP2.46
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
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-[(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)-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-yl(methyl)carbamate
CID 86679990
tert-butyl 4-(4-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl)-1,4-diazepane-1-carboxylate
CID 86679993
5-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-amine
CID 86679999
6,6-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-amine
CID 86680003
tert-Butyl 1-(4-amino-1-methyl-1H-pyrazol-5-yl)-5-fluoroazepan-4-ylcarbamate
CID 86680025

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]carbamate?
The IUPAC name of tert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate (CID 86679991) is tert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate is Cn1ncc([N+](=O)[O-])c1N1CCC(NC(=O)OC(C)(C)C)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]carbamate?
The InChIKey is OIQGDXURGUFLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N5O4/c1-14(2,3)26-13(23)19-10-5-6-21(9-15(16,17)7-10)12-11(22(24)25)8-18-20(12)4/h8,10H,5-7,9H2,1-4H3,(H,19,23).
What are the key properties of tert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate?
tert-butyl N-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate has a molecular weight of 375.38 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-[6,6-difluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamate is sourced from PubChem (CID 86679991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).