4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid

C11H13F4N5O4 — CID 89456539

IUPAC4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC(F)(F)C1
InChIInChI=1S/C11H13F4N5O4/c12-8(13)4-19-9(7(3-16-19)20(23)24)17-1-2-18(10(21)22)6-11(14,15)5-17/h3,8H,1-2,4-6H2,(H,21,22)
InChIKeyGQVASTBQZSKWJQ-UHFFFAOYSA-N
MW355.25 g/mol
LogP1.49
Rot. Bonds4

About 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid

4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid (PubChem CID 89456539) has the molecular formula C11H13F4N5O4 and a molecular weight of 355.25 g/mol. Its IUPAC name is 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid
PubChem CID89456539
Molecular FormulaC11H13F4N5O4
Molecular Weight355.25 g/mol
Exact Mass355.09
IUPAC Name4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC(F)(F)C1
InChIInChI=1S/C11H13F4N5O4/c12-8(13)4-19-9(7(3-16-19)20(23)24)17-1-2-18(10(21)22)6-11(14,15)5-17/h3,8H,1-2,4-6H2,(H,21,22)
InChIKeyGQVASTBQZSKWJQ-UHFFFAOYSA-N
XLogP1.49
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
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
(+/-) 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-trifluoroacetamide
CID 86712989
(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 4-(1-(2,2-difluoroethyl)-4-nitro-1H-pyrazol-5-yl)-6,6-difluoro-1,4-diazepane-1-carboxylate
CID 86712994
N-(5,5-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepan-4-yl)-2,2,2-trifluoroacetamide
CID 87400101
N-[1-[2-(2,2-difluoroethyl)-4-nitropyrazol-3-yl]azepan-4-yl]-2,2,2-trifluoroacetamide
CID 89456426
[1-(1-Ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid
CID 89456457

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid (CID 89456539) is 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid is O=C(O)N1CCN(c2c([N+](=O)[O-])cnn2CC(F)F)CC(F)(F)C1.
What is the InChIKey of 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid?
The InChIKey is GQVASTBQZSKWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4N5O4/c12-8(13)4-19-9(7(3-16-19)20(23)24)17-1-2-18(10(21)22)6-11(14,15)5-17/h3,8H,1-2,4-6H2,(H,21,22).
What are the key properties of 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid?
4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid has a molecular weight of 355.25 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 89456539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).