4-(1-chloropropyl)-1-(2-ethylhexyl)-3,5-dimethylpyrazole

C16H29ClN2 — CID 55223281

IUPAC4-(1-chloropropyl)-1-(2-ethylhexyl)-3,5-dimethylpyrazole
SMILESCCCCC(CC)Cn1nc(C)c(C(Cl)CC)c1C
InChIInChI=1S/C16H29ClN2/c1-6-9-10-14(7-2)11-19-13(5)16(12(4)18-19)15(17)8-3/h14-15H,6-11H2,1-5H3
InChIKeyGQXCOJWQZBJODV-UHFFFAOYSA-N
MW284.88 g/mol
LogP5.41
Rot. Bonds8

About 4-(1-chloropropyl)-1-(2-ethylhexyl)-3,5-dimethylpyrazole

4-(1-chloropropyl)-1-(2-ethylhexyl)-3,5-dimethylpyrazole (PubChem CID 55223281) has the molecular formula C16H29ClN2 and a molecular weight of 284.88 g/mol. Its IUPAC name is 4-(1-chloropropyl)-1-(2-ethylhexyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-(1-chloropropyl)-1-(2-ethylhexyl)-3,5-dimethylpyrazole
PubChem CID55223281
Molecular FormulaC16H29ClN2
Molecular Weight284.88 g/mol
Exact Mass284.20
IUPAC Name4-(1-chloropropyl)-1-(2-ethylhexyl)-3,5-dimethylpyrazole
SMILESCCCCC(CC)Cn1nc(C)c(C(Cl)CC)c1C
InChIInChI=1S/C16H29ClN2/c1-6-9-10-14(7-2)11-19-13(5)16(12(4)18-19)15(17)8-3/h14-15H,6-11H2,1-5H3
InChIKeyGQXCOJWQZBJODV-UHFFFAOYSA-N
XLogP5.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.88
LogP ≤ 55.41
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

1-[1-(2-ethylhexyl)-3,5-dimethylpyrazol-4-yl]ethanamine
CID 55110774
N-ethyl-1-[1-(2-ethylhexyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 63514038
N-[[1-(2-ethylhexyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 63513000
4-(1-chloropropyl)-1-(2-methoxyethyl)-3,5-dimethylpyrazole
CID 62730924
1-[1-(2-ethylbutyl)-3,5-dimethylpyrazol-4-yl]-N-propylpropan-1-amine
CID 82929816
4-(1-chloropropyl)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,5-dimethylpyrazole
CID 104567000
4-(1-chloropropyl)-3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazole
CID 63514750
1-[(5-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
CID 103049913
4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole
CID 83168709
1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
CID 102859568
[3,5-diethyl-1-(2-ethylhexyl)pyrazol-4-yl]methanol
CID 82697059
1-[3,5-dimethyl-1-(2-methylpentyl)pyrazol-4-yl]-N-ethylpropan-1-amine
CID 62732283

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloropropyl)-1-(2-ethylhexyl)-3,5-dimethylpyrazole?
The IUPAC name of 4-(1-chloropropyl)-1-(2-ethylhexyl)-3,5-dimethylpyrazole (CID 55223281) is 4-(1-chloropropyl)-1-(2-ethylhexyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 4-(1-chloropropyl)-1-(2-ethylhexyl)-3,5-dimethylpyrazole?
The canonical SMILES for 4-(1-chloropropyl)-1-(2-ethylhexyl)-3,5-dimethylpyrazole is CCCCC(CC)Cn1nc(C)c(C(Cl)CC)c1C.
What is the InChIKey of 4-(1-chloropropyl)-1-(2-ethylhexyl)-3,5-dimethylpyrazole?
The InChIKey is GQXCOJWQZBJODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29ClN2/c1-6-9-10-14(7-2)11-19-13(5)16(12(4)18-19)15(17)8-3/h14-15H,6-11H2,1-5H3.
What are the key properties of 4-(1-chloropropyl)-1-(2-ethylhexyl)-3,5-dimethylpyrazole?
4-(1-chloropropyl)-1-(2-ethylhexyl)-3,5-dimethylpyrazole has a molecular weight of 284.88 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloropropyl)-1-(2-ethylhexyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 55223281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).