5-(3-chloro-2-methylpropyl)sulfonyl-3-methyl-4-nitro-1-propan-2-ylpyrazole

C11H18ClN3O4S — CID 66104031

IUPAC5-(3-chloro-2-methylpropyl)sulfonyl-3-methyl-4-nitro-1-propan-2-ylpyrazole
SMILESCc1nn(C(C)C)c(S(=O)(=O)CC(C)CCl)c1[N+](=O)[O-]
InChIInChI=1S/C11H18ClN3O4S/c1-7(2)14-11(10(15(16)17)9(4)13-14)20(18,19)6-8(3)5-12/h7-8H,5-6H2,1-4H3
InChIKeyPZTREYIILHYSQL-UHFFFAOYSA-N
MW323.80 g/mol
LogP2.33
Rot. Bonds6

About 5-(3-chloro-2-methylpropyl)sulfonyl-3-methyl-4-nitro-1-propan-2-ylpyrazole

5-(3-chloro-2-methylpropyl)sulfonyl-3-methyl-4-nitro-1-propan-2-ylpyrazole (PubChem CID 66104031) has the molecular formula C11H18ClN3O4S and a molecular weight of 323.80 g/mol. Its IUPAC name is 5-(3-chloro-2-methylpropyl)sulfonyl-3-methyl-4-nitro-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-(3-chloro-2-methylpropyl)sulfonyl-3-methyl-4-nitro-1-propan-2-ylpyrazole
PubChem CID66104031
Molecular FormulaC11H18ClN3O4S
Molecular Weight323.80 g/mol
Exact Mass323.07
IUPAC Name5-(3-chloro-2-methylpropyl)sulfonyl-3-methyl-4-nitro-1-propan-2-ylpyrazole
SMILESCc1nn(C(C)C)c(S(=O)(=O)CC(C)CCl)c1[N+](=O)[O-]
InChIInChI=1S/C11H18ClN3O4S/c1-7(2)14-11(10(15(16)17)9(4)13-14)20(18,19)6-8(3)5-12/h7-8H,5-6H2,1-4H3
InChIKeyPZTREYIILHYSQL-UHFFFAOYSA-N
XLogP2.33
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 52.33
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-methyl-4-nitro-1-propan-2-ylpyrazole
CID 66028132
5-(3-chloro-2-methylpropyl)sulfonyl-3-ethyl-1-methyl-4-nitropyrazole
CID 66102682
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
N-(2-methoxypropyl)-3-methyl-4-nitro-1-propan-2-ylpyrazol-5-amine
CID 102698892
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

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-methylpropyl)sulfonyl-3-methyl-4-nitro-1-propan-2-ylpyrazole?
The IUPAC name of 5-(3-chloro-2-methylpropyl)sulfonyl-3-methyl-4-nitro-1-propan-2-ylpyrazole (CID 66104031) is 5-(3-chloro-2-methylpropyl)sulfonyl-3-methyl-4-nitro-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-(3-chloro-2-methylpropyl)sulfonyl-3-methyl-4-nitro-1-propan-2-ylpyrazole?
The canonical SMILES for 5-(3-chloro-2-methylpropyl)sulfonyl-3-methyl-4-nitro-1-propan-2-ylpyrazole is Cc1nn(C(C)C)c(S(=O)(=O)CC(C)CCl)c1[N+](=O)[O-].
What is the InChIKey of 5-(3-chloro-2-methylpropyl)sulfonyl-3-methyl-4-nitro-1-propan-2-ylpyrazole?
The InChIKey is PZTREYIILHYSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O4S/c1-7(2)14-11(10(15(16)17)9(4)13-14)20(18,19)6-8(3)5-12/h7-8H,5-6H2,1-4H3.
What are the key properties of 5-(3-chloro-2-methylpropyl)sulfonyl-3-methyl-4-nitro-1-propan-2-ylpyrazole?
5-(3-chloro-2-methylpropyl)sulfonyl-3-methyl-4-nitro-1-propan-2-ylpyrazole has a molecular weight of 323.80 g/mol, XLogP of 2.33, 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-methyl-4-nitro-1-propan-2-ylpyrazole is sourced from PubChem (CID 66104031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).