1-butyl-4-(chloromethyl)-3,5-diethylpyrazole

C12H21ClN2 — CID 82700348

IUPAC1-butyl-4-(chloromethyl)-3,5-diethylpyrazole
SMILESCCCCn1nc(CC)c(CCl)c1CC
InChIInChI=1S/C12H21ClN2/c1-4-7-8-15-12(6-3)10(9-13)11(5-2)14-15/h4-9H2,1-3H3
InChIKeyORAXQTXNBOYUKB-UHFFFAOYSA-N
MW228.77 g/mol
LogP3.55
Rot. Bonds6

About 1-butyl-4-(chloromethyl)-3,5-diethylpyrazole

1-butyl-4-(chloromethyl)-3,5-diethylpyrazole (PubChem CID 82700348) has the molecular formula C12H21ClN2 and a molecular weight of 228.77 g/mol. Its IUPAC name is 1-butyl-4-(chloromethyl)-3,5-diethylpyrazole.

Molecular Properties

Compound Name1-butyl-4-(chloromethyl)-3,5-diethylpyrazole
PubChem CID82700348
Molecular FormulaC12H21ClN2
Molecular Weight228.77 g/mol
Exact Mass228.14
IUPAC Name1-butyl-4-(chloromethyl)-3,5-diethylpyrazole
SMILESCCCCn1nc(CC)c(CCl)c1CC
InChIInChI=1S/C12H21ClN2/c1-4-7-8-15-12(6-3)10(9-13)11(5-2)14-15/h4-9H2,1-3H3
InChIKeyORAXQTXNBOYUKB-UHFFFAOYSA-N
XLogP3.55
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.77
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazole
CID 82699042
1-butyl-4-(1-chloroethyl)-3,5-diethylpyrazole
CID 82699491
ethyl 2-(1-butyl-3,5-diethylpyrazol-4-yl)acetate
CID 79220548
4-(chloromethyl)-3,5-diethyl-1-[(4-ethylphenyl)methyl]pyrazole
CID 82699922
1-butyl-3,5-diethylpyrazole-4-sulfonamide
CID 82700722
4-(chloromethyl)-3,5-diethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazole
CID 82698887
4-(chloromethyl)-3,5-diethyl-1-pentan-3-ylpyrazole
CID 82700486
[3,5-diethyl-1-(4-methylpentyl)pyrazol-4-yl]methanamine
CID 83168953
1-(3,5-diethyl-1-pentylpyrazol-4-yl)ethanamine
CID 82697450
N-[[3,5-diethyl-1-(3-fluoropropyl)pyrazol-4-yl]methyl]ethanamine
CID 82697029
[3,5-diethyl-1-(4-methoxybutyl)pyrazol-4-yl]methanamine
CID 104649614
1-(3,5-diethyl-1-pentylpyrazol-4-yl)ethanol
CID 82698165

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(chloromethyl)-3,5-diethylpyrazole?
The IUPAC name of 1-butyl-4-(chloromethyl)-3,5-diethylpyrazole (CID 82700348) is 1-butyl-4-(chloromethyl)-3,5-diethylpyrazole.
What is the SMILES notation for 1-butyl-4-(chloromethyl)-3,5-diethylpyrazole?
The canonical SMILES for 1-butyl-4-(chloromethyl)-3,5-diethylpyrazole is CCCCn1nc(CC)c(CCl)c1CC.
What is the InChIKey of 1-butyl-4-(chloromethyl)-3,5-diethylpyrazole?
The InChIKey is ORAXQTXNBOYUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2/c1-4-7-8-15-12(6-3)10(9-13)11(5-2)14-15/h4-9H2,1-3H3.
What are the key properties of 1-butyl-4-(chloromethyl)-3,5-diethylpyrazole?
1-butyl-4-(chloromethyl)-3,5-diethylpyrazole has a molecular weight of 228.77 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(chloromethyl)-3,5-diethylpyrazole is sourced from PubChem (CID 82700348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).