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

C15H23F2N5O5 — CID 89456848

IUPACtert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC(O)C1
InChIInChI=1S/C15H23F2N5O5/c1-15(2,3)27-14(24)20-5-4-19(7-10(23)8-20)13-11(22(25)26)6-18-21(13)9-12(16)17/h6,10,12,23H,4-5,7-9H2,1-3H3
InChIKeyHPACSKLAMVKFHX-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.47
Rot. Bonds4

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

tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylate (PubChem CID 89456848) has the molecular formula C15H23F2N5O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylate
PubChem CID89456848
Molecular FormulaC15H23F2N5O5
Molecular Weight391.38 g/mol
Exact Mass391.17
IUPAC Nametert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC(O)C1
InChIInChI=1S/C15H23F2N5O5/c1-15(2,3)27-14(24)20-5-4-19(7-10(23)8-20)13-11(22(25)26)6-18-21(13)9-12(16)17/h6,10,12,23H,4-5,7-9H2,1-3H3
InChIKeyHPACSKLAMVKFHX-UHFFFAOYSA-N
XLogP1.47
TPSA113.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)-1,4-diazepan-6-ol
CID 86679986
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
2,2,2-trifluoro-N-(5-hydroxy-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)acetamide
CID 86680115
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 4-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate
CID 86712994
4-[2-(2,2-Difluoroethyl)-4-nitropyrazol-3-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid
CID 89456539

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylate (CID 89456848) is tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC(O)C1.
What is the InChIKey of tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylate?
The InChIKey is HPACSKLAMVKFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N5O5/c1-15(2,3)27-14(24)20-5-4-19(7-10(23)8-20)13-11(22(25)26)6-18-21(13)9-12(16)17/h6,10,12,23H,4-5,7-9H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylate?
tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylate has a molecular weight of 391.38 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6-hydroxy-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 89456848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).