tert-butyl 6,6-difluoro-4-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepane-1-carboxylate

C14H21F2N5O4 — CID 86712993

IUPACtert-butyl 6,6-difluoro-4-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepane-1-carboxylate
SMILESCn1ncc([N+](=O)[O-])c1N1CCN(C(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C14H21F2N5O4/c1-13(2,3)25-12(22)20-6-5-19(8-14(15,16)9-20)11-10(21(23)24)7-17-18(11)4/h7H,5-6,8-9H2,1-4H3
InChIKeyLMYAZFJADSJLKL-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.02
Rot. Bonds2

About tert-butyl 6,6-difluoro-4-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepane-1-carboxylate

tert-butyl 6,6-difluoro-4-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepane-1-carboxylate (PubChem CID 86712993) has the molecular formula C14H21F2N5O4 and a molecular weight of 361.35 g/mol. Its IUPAC name is tert-butyl 6,6-difluoro-4-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,6-difluoro-4-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepane-1-carboxylate
PubChem CID86712993
Molecular FormulaC14H21F2N5O4
Molecular Weight361.35 g/mol
Exact Mass361.16
IUPAC Nametert-butyl 6,6-difluoro-4-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepane-1-carboxylate
SMILESCn1ncc([N+](=O)[O-])c1N1CCN(C(=O)OC(C)(C)C)CC(F)(F)C1
InChIInChI=1S/C14H21F2N5O4/c1-13(2,3)25-12(22)20-6-5-19(8-14(15,16)9-20)11-10(21(23)24)7-17-18(11)4/h7H,5-6,8-9H2,1-4H3
InChIKeyLMYAZFJADSJLKL-UHFFFAOYSA-N
XLogP2.02
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.02
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

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)-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 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
(+/-) tert-butyl 2-methyl-4-(4-nitro-1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl)piperazine-1-carboxylate
CID 86680103
(R)-N-(1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoro-N-methylacetamide
CID 86712990

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,6-difluoro-4-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 6,6-difluoro-4-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepane-1-carboxylate (CID 86712993) is tert-butyl 6,6-difluoro-4-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 6,6-difluoro-4-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 6,6-difluoro-4-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepane-1-carboxylate is Cn1ncc([N+](=O)[O-])c1N1CCN(C(=O)OC(C)(C)C)CC(F)(F)C1.
What is the InChIKey of tert-butyl 6,6-difluoro-4-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is LMYAZFJADSJLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N5O4/c1-13(2,3)25-12(22)20-6-5-19(8-14(15,16)9-20)11-10(21(23)24)7-17-18(11)4/h7H,5-6,8-9H2,1-4H3.
What are the key properties of tert-butyl 6,6-difluoro-4-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepane-1-carboxylate?
tert-butyl 6,6-difluoro-4-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 361.35 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,6-difluoro-4-(1-methyl-4-nitropyrazol-5-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 86712993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).