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

C10H13F4N5O2 — CID 141363171

IUPAC1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane
SMILESO=[N+]([O-])c1cnn(CC(F)F)c1N1CCNCC(F)(F)C1
InChIInChI=1S/C10H13F4N5O2/c11-8(12)4-18-9(7(3-16-18)19(20)21)17-2-1-15-5-10(13,14)6-17/h3,8,15H,1-2,4-6H2
InChIKeyXIYNBGWOXLPHJM-UHFFFAOYSA-N
MW311.24 g/mol
LogP1.10
Rot. Bonds4

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

1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane (PubChem CID 141363171) has the molecular formula C10H13F4N5O2 and a molecular weight of 311.24 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane
PubChem CID141363171
Molecular FormulaC10H13F4N5O2
Molecular Weight311.24 g/mol
Exact Mass311.10
IUPAC Name1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane
SMILESO=[N+]([O-])c1cnn(CC(F)F)c1N1CCNCC(F)(F)C1
InChIInChI=1S/C10H13F4N5O2/c11-8(12)4-18-9(7(3-16-18)19(20)21)17-2-1-15-5-10(13,14)6-17/h3,8,15H,1-2,4-6H2
InChIKeyXIYNBGWOXLPHJM-UHFFFAOYSA-N
XLogP1.10
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 51.10
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

(4R,5R)-4-azido-5-fluoro-1-(1-methyl-4-nitropyrazol-5-yl)azepane
CID 138974069
5-Methyl-3-nitro-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 4275264
(S)-5-(3-fluoropyrrolidin-1-yl)-1-methyl-4-nitro-1H-pyrazole
CID 58464744
4-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464755
(R)-5-(3-fluoropyrrolidin-1-yl)-1-methyl-4-nitro-1H-pyrazole
CID 58464854
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)azepane
CID 58464884
3,3-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464978
3-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464981
4,4-difluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58465091
5-(3-Fluoropyrrolidin-1-yl)-1-methyl-4-nitropyrazole
CID 67436661
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane?
The IUPAC name of 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane (CID 141363171) is 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane is O=[N+]([O-])c1cnn(CC(F)F)c1N1CCNCC(F)(F)C1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane?
The InChIKey is XIYNBGWOXLPHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F4N5O2/c11-8(12)4-18-9(7(3-16-18)19(20)21)17-2-1-15-5-10(13,14)6-17/h3,8,15H,1-2,4-6H2.
What are the key properties of 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane?
1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane has a molecular weight of 311.24 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]-6,6-difluoro-1,4-diazepane is sourced from PubChem (CID 141363171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).