tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate

C15H21F4N5O4 — CID 86712994

IUPACtert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC(F)(F)C1
InChIInChI=1S/C15H21F4N5O4/c1-14(2,3)28-13(25)22-5-4-21(8-15(18,19)9-22)12-10(24(26)27)6-20-23(12)7-11(16)17/h6,11H,4-5,7-9H2,1-3H3
InChIKeyAXRFRBHUHCIJOM-UHFFFAOYSA-N
MW411.36 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate

tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate (PubChem CID 86712994) has the molecular formula C15H21F4N5O4 and a molecular weight of 411.36 g/mol. Its IUPAC name is tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate
PubChem CID86712994
Molecular FormulaC15H21F4N5O4
Molecular Weight411.36 g/mol
Exact Mass411.15
IUPAC Nametert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC(F)(F)C1
InChIInChI=1S/C15H21F4N5O4/c1-14(2,3)28-13(25)22-5-4-21(8-15(18,19)9-22)12-10(24(26)27)6-20-23(12)7-11(16)17/h6,11H,4-5,7-9H2,1-3H3
InChIKeyAXRFRBHUHCIJOM-UHFFFAOYSA-N
XLogP2.75
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 52.75
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 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
tert-butyl 4-(1-cyclopropyl-4-nitro-1H-pyrazol-5-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate
CID 86712992
tert-Butyl 6,6-difluoro-4-(1-methyl-4-nitro-1H-pyrazol-5-yl)-1,4-diazepane-1-carboxylate
CID 86712993
tert-butyl N-(6,6-difluoro-4-methyl-1-(2-methyl-4-nitro-pyrazol-3-yl)azepan-4-yl)carbamate
CID 86713004
4-[2-(2,2-Difluoroethyl)-4-nitropyrazol-3-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid
CID 89456539
2-Methyl-4-[4-nitro-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]piperazine-1-carboxylic acid
CID 89456569

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate (CID 86712994) is tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC(F)(F)C1.
What is the InChIKey of tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate?
The InChIKey is AXRFRBHUHCIJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F4N5O4/c1-14(2,3)28-13(25)22-5-4-21(8-15(18,19)9-22)12-10(24(26)27)6-20-23(12)7-11(16)17/h6,11H,4-5,7-9H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate?
tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate has a molecular weight of 411.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 86712994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).