5-(2-chloroethylsulfonyl)-3-methyl-4-nitro-1-propan-2-ylpyrazole

C9H14ClN3O4S — CID 66028132

IUPAC5-(2-chloroethylsulfonyl)-3-methyl-4-nitro-1-propan-2-ylpyrazole
SMILESCc1nn(C(C)C)c(S(=O)(=O)CCCl)c1[N+](=O)[O-]
InChIInChI=1S/C9H14ClN3O4S/c1-6(2)12-9(18(16,17)5-4-10)8(13(14)15)7(3)11-12/h6H,4-5H2,1-3H3
InChIKeyKMLFESZGWBHROI-UHFFFAOYSA-N
MW295.75 g/mol
LogP1.69
Rot. Bonds5

About 5-(2-chloroethylsulfonyl)-3-methyl-4-nitro-1-propan-2-ylpyrazole

5-(2-chloroethylsulfonyl)-3-methyl-4-nitro-1-propan-2-ylpyrazole (PubChem CID 66028132) has the molecular formula C9H14ClN3O4S and a molecular weight of 295.75 g/mol. Its IUPAC name is 5-(2-chloroethylsulfonyl)-3-methyl-4-nitro-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-(2-chloroethylsulfonyl)-3-methyl-4-nitro-1-propan-2-ylpyrazole
PubChem CID66028132
Molecular FormulaC9H14ClN3O4S
Molecular Weight295.75 g/mol
Exact Mass295.04
IUPAC Name5-(2-chloroethylsulfonyl)-3-methyl-4-nitro-1-propan-2-ylpyrazole
SMILESCc1nn(C(C)C)c(S(=O)(=O)CCCl)c1[N+](=O)[O-]
InChIInChI=1S/C9H14ClN3O4S/c1-6(2)12-9(18(16,17)5-4-10)8(13(14)15)7(3)11-12/h6H,4-5H2,1-3H3
InChIKeyKMLFESZGWBHROI-UHFFFAOYSA-N
XLogP1.69
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

5-(3-chloro-2-methylpropyl)sulfonyl-3-methyl-4-nitro-1-propan-2-ylpyrazole
CID 66104031
5-(2-chloroethylsulfonyl)-3-ethyl-1-methyl-4-nitropyrazole
CID 66014218
2-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)sulfanylethanesulfonamide
CID 66029124
N-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 130500598
N-(1-methoxypropan-2-yl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66028866
N-ethyl-3,3-dimethyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66025924
3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)butan-2-amine
CID 66025475
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
3-methyl-N-(6-methylheptan-2-yl)-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 66029851
4-methyl-3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)pentan-2-ol
CID 66023937
N-(2,2-dimethylbutyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 103462618

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethylsulfonyl)-3-methyl-4-nitro-1-propan-2-ylpyrazole?
The IUPAC name of 5-(2-chloroethylsulfonyl)-3-methyl-4-nitro-1-propan-2-ylpyrazole (CID 66028132) is 5-(2-chloroethylsulfonyl)-3-methyl-4-nitro-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-(2-chloroethylsulfonyl)-3-methyl-4-nitro-1-propan-2-ylpyrazole?
The canonical SMILES for 5-(2-chloroethylsulfonyl)-3-methyl-4-nitro-1-propan-2-ylpyrazole is Cc1nn(C(C)C)c(S(=O)(=O)CCCl)c1[N+](=O)[O-].
What is the InChIKey of 5-(2-chloroethylsulfonyl)-3-methyl-4-nitro-1-propan-2-ylpyrazole?
The InChIKey is KMLFESZGWBHROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O4S/c1-6(2)12-9(18(16,17)5-4-10)8(13(14)15)7(3)11-12/h6H,4-5H2,1-3H3.
What are the key properties of 5-(2-chloroethylsulfonyl)-3-methyl-4-nitro-1-propan-2-ylpyrazole?
5-(2-chloroethylsulfonyl)-3-methyl-4-nitro-1-propan-2-ylpyrazole has a molecular weight of 295.75 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethylsulfonyl)-3-methyl-4-nitro-1-propan-2-ylpyrazole is sourced from PubChem (CID 66028132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).