[1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

C11H20ClN5O4S — CID 120777179

IUPAC[1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCCn1cc(S(=O)(=O)N2CCC(C)(CN)C2)c([N+](=O)[O-])n1.Cl
InChIInChI=1S/C11H19N5O4S.ClH/c1-3-14-6-9(10(13-14)16(17)18)21(19,20)15-5-4-11(2,7-12)8-15;/h6H,3-5,7-8,12H2,1-2H3;1H
InChIKeyYIPPSXPKLGRVLF-UHFFFAOYSA-N
MW353.83 g/mol
LogP0.59
Rot. Bonds5

About [1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120777179) has the molecular formula C11H20ClN5O4S and a molecular weight of 353.83 g/mol. Its IUPAC name is [1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120777179
Molecular FormulaC11H20ClN5O4S
Molecular Weight353.83 g/mol
Exact Mass353.09
IUPAC Name[1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCCn1cc(S(=O)(=O)N2CCC(C)(CN)C2)c([N+](=O)[O-])n1.Cl
InChIInChI=1S/C11H19N5O4S.ClH/c1-3-14-6-9(10(13-14)16(17)18)21(19,20)15-5-4-11(2,7-12)8-15;/h6H,3-5,7-8,12H2,1-2H3;1H
InChIKeyYIPPSXPKLGRVLF-UHFFFAOYSA-N
XLogP0.59
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 50.59
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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Frequently Asked Questions

What is the IUPAC name of [1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120777179) is [1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is CCn1cc(S(=O)(=O)N2CCC(C)(CN)C2)c([N+](=O)[O-])n1.Cl.
What is the InChIKey of [1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is YIPPSXPKLGRVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O4S.ClH/c1-3-14-6-9(10(13-14)16(17)18)21(19,20)15-5-4-11(2,7-12)8-15;/h6H,3-5,7-8,12H2,1-2H3;1H.
What are the key properties of [1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-(1-ethyl-3-nitropyrazol-4-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 353.83 g/mol, XLogP of 0.59, 5 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-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120777179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).