5-(3-chloro-2-methylpropyl)sulfonyl-3-ethyl-1-methyl-4-nitropyrazole

C10H16ClN3O4S — CID 66102682

IUPAC5-(3-chloro-2-methylpropyl)sulfonyl-3-ethyl-1-methyl-4-nitropyrazole
SMILESCCc1nn(C)c(S(=O)(=O)CC(C)CCl)c1[N+](=O)[O-]
InChIInChI=1S/C10H16ClN3O4S/c1-4-8-9(14(15)16)10(13(3)12-8)19(17,18)6-7(2)5-11/h7H,4-6H2,1-3H3
InChIKeyMQAHHWOWXGNEDC-UHFFFAOYSA-N
MW309.78 g/mol
LogP1.54
Rot. Bonds6

About 5-(3-chloro-2-methylpropyl)sulfonyl-3-ethyl-1-methyl-4-nitropyrazole

5-(3-chloro-2-methylpropyl)sulfonyl-3-ethyl-1-methyl-4-nitropyrazole (PubChem CID 66102682) has the molecular formula C10H16ClN3O4S and a molecular weight of 309.78 g/mol. Its IUPAC name is 5-(3-chloro-2-methylpropyl)sulfonyl-3-ethyl-1-methyl-4-nitropyrazole.

Molecular Properties

Compound Name5-(3-chloro-2-methylpropyl)sulfonyl-3-ethyl-1-methyl-4-nitropyrazole
PubChem CID66102682
Molecular FormulaC10H16ClN3O4S
Molecular Weight309.78 g/mol
Exact Mass309.06
IUPAC Name5-(3-chloro-2-methylpropyl)sulfonyl-3-ethyl-1-methyl-4-nitropyrazole
SMILESCCc1nn(C)c(S(=O)(=O)CC(C)CCl)c1[N+](=O)[O-]
InChIInChI=1S/C10H16ClN3O4S/c1-4-8-9(14(15)16)10(13(3)12-8)19(17,18)6-7(2)5-11/h7H,4-6H2,1-3H3
InChIKeyMQAHHWOWXGNEDC-UHFFFAOYSA-N
XLogP1.54
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 51.54
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-(2-chloroethylsulfonyl)-3-ethyl-1-methyl-4-nitropyrazole
CID 66014218
5-(3-chloro-2-methylpropyl)sulfonyl-3-methyl-4-nitro-1-propan-2-ylpyrazole
CID 66104031
3-ethyl-1,5-dimethyl-4-nitropyrazole
CID 89037224
3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine
CID 82702935
3-ethyl-N,N,1-trimethyl-4-nitropyrazol-5-amine
CID 130557668
5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole
CID 66014317
5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole
CID 66020170
3-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 82702155
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-3,3-dimethylbutan-2-amine
CID 66016266
N-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 66015633
3-ethyl-1-methyl-4-nitro-N-(2,3,3-trimethylbutyl)pyrazol-5-amine
CID 83093739
4-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-methylamino]cyclohexan-1-one
CID 79120535

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-methylpropyl)sulfonyl-3-ethyl-1-methyl-4-nitropyrazole?
The IUPAC name of 5-(3-chloro-2-methylpropyl)sulfonyl-3-ethyl-1-methyl-4-nitropyrazole (CID 66102682) is 5-(3-chloro-2-methylpropyl)sulfonyl-3-ethyl-1-methyl-4-nitropyrazole.
What is the SMILES notation for 5-(3-chloro-2-methylpropyl)sulfonyl-3-ethyl-1-methyl-4-nitropyrazole?
The canonical SMILES for 5-(3-chloro-2-methylpropyl)sulfonyl-3-ethyl-1-methyl-4-nitropyrazole is CCc1nn(C)c(S(=O)(=O)CC(C)CCl)c1[N+](=O)[O-].
What is the InChIKey of 5-(3-chloro-2-methylpropyl)sulfonyl-3-ethyl-1-methyl-4-nitropyrazole?
The InChIKey is MQAHHWOWXGNEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O4S/c1-4-8-9(14(15)16)10(13(3)12-8)19(17,18)6-7(2)5-11/h7H,4-6H2,1-3H3.
What are the key properties of 5-(3-chloro-2-methylpropyl)sulfonyl-3-ethyl-1-methyl-4-nitropyrazole?
5-(3-chloro-2-methylpropyl)sulfonyl-3-ethyl-1-methyl-4-nitropyrazole has a molecular weight of 309.78 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-methylpropyl)sulfonyl-3-ethyl-1-methyl-4-nitropyrazole is sourced from PubChem (CID 66102682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).