5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole

C11H18ClN3O2 — CID 66028056

IUPAC5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole
SMILESCCCn1nc(C)c([N+](=O)[O-])c1C(C)C(C)Cl
InChIInChI=1S/C11H18ClN3O2/c1-5-6-14-10(7(2)8(3)12)11(15(16)17)9(4)13-14/h7-8H,5-6H2,1-4H3
InChIKeyAWDZFFONNDISSO-UHFFFAOYSA-N
MW259.74 g/mol
LogP3.24
Rot. Bonds5

About 5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole

5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole (PubChem CID 66028056) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is 5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole.

Molecular Properties

Compound Name5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole
PubChem CID66028056
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Name5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole
SMILESCCCn1nc(C)c([N+](=O)[O-])c1C(C)C(C)Cl
InChIInChI=1S/C11H18ClN3O2/c1-5-6-14-10(7(2)8(3)12)11(15(16)17)9(4)13-14/h7-8H,5-6H2,1-4H3
InChIKeyAWDZFFONNDISSO-UHFFFAOYSA-N
XLogP3.24
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-ethyl-4-methyl-3-(3-methyl-4-nitro-1-propylpyrazol-5-yl)pentan-2-amine
CID 66029595
5-(2-chloro-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66012872
5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole
CID 66027671
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105
O-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hydroxylamine
CID 79427038
N-(2,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66029159
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine
CID 102914171
5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66012873
3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
CID 66012315
ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate
CID 71650999
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol
CID 66028026

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole?
The IUPAC name of 5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole (CID 66028056) is 5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole.
What is the SMILES notation for 5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole?
The canonical SMILES for 5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole is CCCn1nc(C)c([N+](=O)[O-])c1C(C)C(C)Cl.
What is the InChIKey of 5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole?
The InChIKey is AWDZFFONNDISSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2/c1-5-6-14-10(7(2)8(3)12)11(15(16)17)9(4)13-14/h7-8H,5-6H2,1-4H3.
What are the key properties of 5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole?
5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole has a molecular weight of 259.74 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole is sourced from PubChem (CID 66028056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).