1-[3,5-dimethyl-1-[2-(3-nitrophenoxy)ethyl]pyrazol-4-yl]sulfonylpiperidine

C18H24N4O5S — CID 112828525

IUPAC1-[3,5-dimethyl-1-[2-(3-nitrophenoxy)ethyl]pyrazol-4-yl]sulfonylpiperidine
SMILESCc1nn(CCOc2cccc([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C18H24N4O5S/c1-14-18(28(25,26)20-9-4-3-5-10-20)15(2)21(19-14)11-12-27-17-8-6-7-16(13-17)22(23)24/h6-8,13H,3-5,9-12H2,1-2H3
InChIKeyISGAUSWYLWNJQS-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.66
Rot. Bonds7

About 1-[3,5-dimethyl-1-[2-(3-nitrophenoxy)ethyl]pyrazol-4-yl]sulfonylpiperidine

1-[3,5-dimethyl-1-[2-(3-nitrophenoxy)ethyl]pyrazol-4-yl]sulfonylpiperidine (PubChem CID 112828525) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[2-(3-nitrophenoxy)ethyl]pyrazol-4-yl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[2-(3-nitrophenoxy)ethyl]pyrazol-4-yl]sulfonylpiperidine
PubChem CID112828525
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC Name1-[3,5-dimethyl-1-[2-(3-nitrophenoxy)ethyl]pyrazol-4-yl]sulfonylpiperidine
SMILESCc1nn(CCOc2cccc([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C18H24N4O5S/c1-14-18(28(25,26)20-9-4-3-5-10-20)15(2)21(19-14)11-12-27-17-8-6-7-16(13-17)22(23)24/h6-8,13H,3-5,9-12H2,1-2H3
InChIKeyISGAUSWYLWNJQS-UHFFFAOYSA-N
XLogP2.66
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.66
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

1-[3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazol-4-yl]sulfonylazepane
CID 46354022
1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride
CID 2993253
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]piperidine
CID 9184151
(3-nitrophenyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 4812731
(3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4812746
N-(2,4-dimethoxyphenyl)-3-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)propanamide
CID 50794622
4-(3-nitrophenoxy)butan-2-one
CID 60693072
4-methyl-1-[2-(3-nitrophenoxy)ethyl]pyridin-2-one
CID 75484382
3-(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)-N-(2-methoxyphenyl)propanamide
CID 50794574
N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-nitrophenoxy)acetamide
CID 46462802
3-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-N-(4-methoxyphenyl)propanamide
CID 46345015

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[2-(3-nitrophenoxy)ethyl]pyrazol-4-yl]sulfonylpiperidine?
The IUPAC name of 1-[3,5-dimethyl-1-[2-(3-nitrophenoxy)ethyl]pyrazol-4-yl]sulfonylpiperidine (CID 112828525) is 1-[3,5-dimethyl-1-[2-(3-nitrophenoxy)ethyl]pyrazol-4-yl]sulfonylpiperidine.
What is the SMILES notation for 1-[3,5-dimethyl-1-[2-(3-nitrophenoxy)ethyl]pyrazol-4-yl]sulfonylpiperidine?
The canonical SMILES for 1-[3,5-dimethyl-1-[2-(3-nitrophenoxy)ethyl]pyrazol-4-yl]sulfonylpiperidine is Cc1nn(CCOc2cccc([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 1-[3,5-dimethyl-1-[2-(3-nitrophenoxy)ethyl]pyrazol-4-yl]sulfonylpiperidine?
The InChIKey is ISGAUSWYLWNJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-14-18(28(25,26)20-9-4-3-5-10-20)15(2)21(19-14)11-12-27-17-8-6-7-16(13-17)22(23)24/h6-8,13H,3-5,9-12H2,1-2H3.
What are the key properties of 1-[3,5-dimethyl-1-[2-(3-nitrophenoxy)ethyl]pyrazol-4-yl]sulfonylpiperidine?
1-[3,5-dimethyl-1-[2-(3-nitrophenoxy)ethyl]pyrazol-4-yl]sulfonylpiperidine has a molecular weight of 408.48 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[2-(3-nitrophenoxy)ethyl]pyrazol-4-yl]sulfonylpiperidine is sourced from PubChem (CID 112828525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).