2-[5-(3,3-difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane

C14H24F2N4O3S — CID 131983098

IUPAC2-[5-(3,3-difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)COCCn1ncc([N+](=O)[O-])c1N1CCCC(F)(F)C1
InChIInChI=1S/C14H24F2N4O3S/c1-24(2,3)11-23-8-7-19-13(12(9-17-19)20(21)22)18-6-4-5-14(15,16)10-18/h9H,4-8,10-11H2,1-3H3
InChIKeyMOJRGLYKPJIMFJ-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.69
Rot. Bonds7

About 2-[5-(3,3-difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane

2-[5-(3,3-difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane (PubChem CID 131983098) has the molecular formula C14H24F2N4O3S and a molecular weight of 366.43 g/mol. Its IUPAC name is 2-[5-(3,3-difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[5-(3,3-difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane
PubChem CID131983098
Molecular FormulaC14H24F2N4O3S
Molecular Weight366.43 g/mol
Exact Mass366.15
IUPAC Name2-[5-(3,3-difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)COCCn1ncc([N+](=O)[O-])c1N1CCCC(F)(F)C1
InChIInChI=1S/C14H24F2N4O3S/c1-24(2,3)11-23-8-7-19-13(12(9-17-19)20(21)22)18-6-4-5-14(15,16)10-18/h9H,4-8,10-11H2,1-3H3
InChIKeyMOJRGLYKPJIMFJ-UHFFFAOYSA-N
XLogP2.69
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidine
CID 58464755
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
3,3-difluoro-1-(4-nitro-1-(2-((trimethylsilyl)methoxy)ethyl)-1H-pyrazol-5-yl)piperidine
CID 66851465
2-[5-(3,3-Difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethanol
CID 70801825
3-fluoro-1-(1-methyl-4-nitro-1H-pyrazol-5-yl)piperidin-4-one
CID 86679977
1-(1-methyl-4-nitro-1H-pyrazol-5-yl)-3-(trifluoromethyl)piperidine
CID 89456538
5-(3,3-Difluoropiperidin-1-yl)-1-[2-[(trimethyl-lambda4-sulfanyl)methoxy]ethyl]pyrazol-4-amine
CID 131982887
2-[4-Amino-5-(3,3-difluoropiperidin-1-yl)pyrazol-1-yl]ethoxymethyl-dimethylsulfanium
CID 163412378
4-(1-Methyl-4-nitropyrazol-5-yl)morpholine
CID 3598758
2-[2,2-Difluoroethyl-(1-methyl-4-nitropyrazol-3-yl)amino]ethanol
CID 107484127

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,3-difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[5-(3,3-difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane (CID 131983098) is 2-[5-(3,3-difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[5-(3,3-difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[5-(3,3-difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane is CS(C)(C)COCCn1ncc([N+](=O)[O-])c1N1CCCC(F)(F)C1.
What is the InChIKey of 2-[5-(3,3-difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane?
The InChIKey is MOJRGLYKPJIMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2N4O3S/c1-24(2,3)11-23-8-7-19-13(12(9-17-19)20(21)22)18-6-4-5-14(15,16)10-18/h9H,4-8,10-11H2,1-3H3.
What are the key properties of 2-[5-(3,3-difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane?
2-[5-(3,3-difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane has a molecular weight of 366.43 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,3-difluoropiperidin-1-yl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 131983098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).