5-(2-chlorobutyl)-1-ethyl-3-methyl-4-nitropyrazole

C10H16ClN3O2 — CID 66013658

IUPAC5-(2-chlorobutyl)-1-ethyl-3-methyl-4-nitropyrazole
SMILESCCC(Cl)Cc1c([N+](=O)[O-])c(C)nn1CC
InChIInChI=1S/C10H16ClN3O2/c1-4-8(11)6-9-10(14(15)16)7(3)12-13(9)5-2/h8H,4-6H2,1-3H3
InChIKeyMXLSSOWQPIEYIH-UHFFFAOYSA-N
MW245.71 g/mol
LogP2.68
Rot. Bonds5

About 5-(2-chlorobutyl)-1-ethyl-3-methyl-4-nitropyrazole

5-(2-chlorobutyl)-1-ethyl-3-methyl-4-nitropyrazole (PubChem CID 66013658) has the molecular formula C10H16ClN3O2 and a molecular weight of 245.71 g/mol. Its IUPAC name is 5-(2-chlorobutyl)-1-ethyl-3-methyl-4-nitropyrazole.

Molecular Properties

Compound Name5-(2-chlorobutyl)-1-ethyl-3-methyl-4-nitropyrazole
PubChem CID66013658
Molecular FormulaC10H16ClN3O2
Molecular Weight245.71 g/mol
Exact Mass245.09
IUPAC Name5-(2-chlorobutyl)-1-ethyl-3-methyl-4-nitropyrazole
SMILESCCC(Cl)Cc1c([N+](=O)[O-])c(C)nn1CC
InChIInChI=1S/C10H16ClN3O2/c1-4-8(11)6-9-10(14(15)16)7(3)12-13(9)5-2/h8H,4-6H2,1-3H3
InChIKeyMXLSSOWQPIEYIH-UHFFFAOYSA-N
XLogP2.68
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.68
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

5-(2-bromobutyl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66011511
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-3-methylbutan-2-amine
CID 66011109
5-(2-bromo-3,3-dimethylbutyl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66011510
5-(2-chloro-3,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazole
CID 66027671
1-cyclopropyl-N-ethyl-2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)ethanamine
CID 66012476
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
5-(2-chloro-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66012872
5-(2-chlorobutyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
CID 66013331
1-ethyl-N,N,3-trimethyl-4-nitropyrazol-5-amine
CID 130557665
1-cyclopropyl-2-(3-methyl-4-nitro-1-propylpyrazol-5-yl)ethanamine
CID 66029793
5-(2-bromo-4-methylpentan-3-yl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66012873
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-pentan-3-ylamino]ethanol
CID 66011281

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorobutyl)-1-ethyl-3-methyl-4-nitropyrazole?
The IUPAC name of 5-(2-chlorobutyl)-1-ethyl-3-methyl-4-nitropyrazole (CID 66013658) is 5-(2-chlorobutyl)-1-ethyl-3-methyl-4-nitropyrazole.
What is the SMILES notation for 5-(2-chlorobutyl)-1-ethyl-3-methyl-4-nitropyrazole?
The canonical SMILES for 5-(2-chlorobutyl)-1-ethyl-3-methyl-4-nitropyrazole is CCC(Cl)Cc1c([N+](=O)[O-])c(C)nn1CC.
What is the InChIKey of 5-(2-chlorobutyl)-1-ethyl-3-methyl-4-nitropyrazole?
The InChIKey is MXLSSOWQPIEYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O2/c1-4-8(11)6-9-10(14(15)16)7(3)12-13(9)5-2/h8H,4-6H2,1-3H3.
What are the key properties of 5-(2-chlorobutyl)-1-ethyl-3-methyl-4-nitropyrazole?
5-(2-chlorobutyl)-1-ethyl-3-methyl-4-nitropyrazole has a molecular weight of 245.71 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorobutyl)-1-ethyl-3-methyl-4-nitropyrazole is sourced from PubChem (CID 66013658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).