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

C11H18ClN3O2 — CID 66013331

IUPAC5-(2-chlorobutyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
SMILESCCC(Cl)Cc1c([N+](=O)[O-])c(C(C)C)nn1C
InChIInChI=1S/C11H18ClN3O2/c1-5-8(12)6-9-11(15(16)17)10(7(2)3)13-14(9)4/h7-8H,5-6H2,1-4H3
InChIKeyFLIWVJIHUCSJSL-UHFFFAOYSA-N
MW259.74 g/mol
LogP3.01
Rot. Bonds5

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

5-(2-chlorobutyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole (PubChem CID 66013331) has the molecular formula C11H18ClN3O2 and a molecular weight of 259.74 g/mol. Its IUPAC name is 5-(2-chlorobutyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-(2-chlorobutyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
PubChem CID66013331
Molecular FormulaC11H18ClN3O2
Molecular Weight259.74 g/mol
Exact Mass259.11
IUPAC Name5-(2-chlorobutyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
SMILESCCC(Cl)Cc1c([N+](=O)[O-])c(C(C)C)nn1C
InChIInChI=1S/C11H18ClN3O2/c1-5-8(12)6-9-11(15(16)17)10(7(2)3)13-14(9)4/h7-8H,5-6H2,1-4H3
InChIKeyFLIWVJIHUCSJSL-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
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-3-methyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine
CID 66013325
3,3-dimethyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)butan-2-amine
CID 66010785
N-methyl-1-(2-methyl-4-nitro-5-propan-2-ylpyrazol-3-yl)pentan-2-amine
CID 66013524
5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
CID 66011378
5-(2-bromo-3-methoxypropyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
CID 66012350
5-(2-chlorobutyl)-1-ethyl-3-methyl-4-nitropyrazole
CID 66013658
N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019141
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)pentan-3-one
CID 66012930
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
CID 7174458
O-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)hydroxylamine
CID 79426492
1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxamide
CID 45097304
2-(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)sulfanylacetic acid
CID 66017778

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorobutyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole?
The IUPAC name of 5-(2-chlorobutyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole (CID 66013331) is 5-(2-chlorobutyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole.
What is the SMILES notation for 5-(2-chlorobutyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole?
The canonical SMILES for 5-(2-chlorobutyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole is CCC(Cl)Cc1c([N+](=O)[O-])c(C(C)C)nn1C.
What is the InChIKey of 5-(2-chlorobutyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole?
The InChIKey is FLIWVJIHUCSJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O2/c1-5-8(12)6-9-11(15(16)17)10(7(2)3)13-14(9)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 5-(2-chlorobutyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole?
5-(2-chlorobutyl)-1-methyl-4-nitro-3-propan-2-ylpyrazole has a molecular weight of 259.74 g/mol, XLogP of 3.01, 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-methyl-4-nitro-3-propan-2-ylpyrazole is sourced from PubChem (CID 66013331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).