1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine

C12H21N5O4S — CID 120778970

IUPAC1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine
SMILESCCn1cc(S(=O)(=O)N2CCC(N)C(C)(C)C2)c([N+](=O)[O-])n1
InChIInChI=1S/C12H21N5O4S/c1-4-15-7-9(11(14-15)17(18)19)22(20,21)16-6-5-10(13)12(2,3)8-16/h7,10H,4-6,8,13H2,1-3H3
InChIKeyQUEXFAPZMKFFJB-UHFFFAOYSA-N
MW331.40 g/mol
LogP0.56
Rot. Bonds4

About 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine

1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine (PubChem CID 120778970) has the molecular formula C12H21N5O4S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine
PubChem CID120778970
Molecular FormulaC12H21N5O4S
Molecular Weight331.40 g/mol
Exact Mass331.13
IUPAC Name1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine
SMILESCCn1cc(S(=O)(=O)N2CCC(N)C(C)(C)C2)c([N+](=O)[O-])n1
InChIInChI=1S/C12H21N5O4S/c1-4-15-7-9(11(14-15)17(18)19)22(20,21)16-6-5-10(13)12(2,3)8-16/h7,10H,4-6,8,13H2,1-3H3
InChIKeyQUEXFAPZMKFFJB-UHFFFAOYSA-N
XLogP0.56
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 50.56
H-Bond Donors ≤ 51
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-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777179
3,3-dimethyl-1-(4-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120779851
1-(2-bromo-4-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779102
1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779052
1-(3-bromo-5-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120779051
1-(1,2-dimethylimidazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779338
3,3-dimethyl-1-[1-(2-methylpropyl)imidazol-4-yl]sulfonylpiperidin-4-amine;hydrochloride
CID 120779629
1-(2-fluoro-6-nitrophenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779606
1-ethyl-N-(1-ethylcyclobutyl)-3-nitropyrazole-4-sulfonamide
CID 75388888
4-amino-N,3,3-trimethyl-N-propylpiperidine-1-sulfonamide;hydrochloride
CID 120779800
3,3-dimethyl-1-(2,3,4-trifluorophenyl)sulfonylpiperidin-4-amine
CID 120779666
1-(2-methoxyphenyl)sulfonyl-3,3-dimethylpiperidin-4-amine
CID 120779698

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine?
The IUPAC name of 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine (CID 120778970) is 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine?
The canonical SMILES for 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine is CCn1cc(S(=O)(=O)N2CCC(N)C(C)(C)C2)c([N+](=O)[O-])n1.
What is the InChIKey of 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine?
The InChIKey is QUEXFAPZMKFFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O4S/c1-4-15-7-9(11(14-15)17(18)19)22(20,21)16-6-5-10(13)12(2,3)8-16/h7,10H,4-6,8,13H2,1-3H3.
What are the key properties of 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine?
1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine has a molecular weight of 331.40 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3,3-dimethylpiperidin-4-amine is sourced from PubChem (CID 120778970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).