2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide

C9H16N4O4S2 — CID 66029124

IUPAC2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide
SMILESCc1nn(C(C)C)c(SCCS(N)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H16N4O4S2/c1-6(2)12-9(18-4-5-19(10,16)17)8(13(14)15)7(3)11-12/h6H,4-5H2,1-3H3,(H2,10,16,17)
InChIKeyXHACPHXYVAVUHJ-UHFFFAOYSA-N
MW308.39 g/mol
LogP1.06
Rot. Bonds6

About 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide

2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide (PubChem CID 66029124) has the molecular formula C9H16N4O4S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide.

Molecular Properties

Compound Name2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide
PubChem CID66029124
Molecular FormulaC9H16N4O4S2
Molecular Weight308.39 g/mol
Exact Mass308.06
IUPAC Name2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide
SMILESCc1nn(C(C)C)c(SCCS(N)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H16N4O4S2/c1-6(2)12-9(18-4-5-19(10,16)17)8(13(14)15)7(3)11-12/h6H,4-5H2,1-3H3,(H2,10,16,17)
InChIKeyXHACPHXYVAVUHJ-UHFFFAOYSA-N
XLogP1.06
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 51.06
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

methyl 2-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoate
CID 66113787
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylphenol
CID 66027186
5-(2-chloroethylsulfonyl)-3-methyl-4-nitro-1-propan-2-ylpyrazole
CID 66028132
2-methyl-2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylpropanoic acid
CID 81229837
methyl 3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylbutanoate
CID 66115985
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66025475
2-(1-methyl-4-nitropyrazol-3-yl)sulfanylethanesulfonamide
CID 103080488
ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate
CID 135265179
N-(2,2-dimethylpropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029461
5-(3-chloro-2-methylpropyl)sulfonyl-3-methyl-4-nitro-1-propan-2-ylpyrazole
CID 66104031
3-methyl-2-N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butane-1,2-diamine
CID 66027567

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide?
The IUPAC name of 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide (CID 66029124) is 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide.
What is the SMILES notation for 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide?
The canonical SMILES for 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide is Cc1nn(C(C)C)c(SCCS(N)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide?
The InChIKey is XHACPHXYVAVUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4S2/c1-6(2)12-9(18-4-5-19(10,16)17)8(13(14)15)7(3)11-12/h6H,4-5H2,1-3H3,(H2,10,16,17).
What are the key properties of 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide?
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide has a molecular weight of 308.39 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide is sourced from PubChem (CID 66029124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).