5-[2-(chloromethyl)-2-methylpentyl]-1,3-dimethylpyrazole

C12H21ClN2 — CID 66034911

IUPAC5-[2-(chloromethyl)-2-methylpentyl]-1,3-dimethylpyrazole
SMILESCCCC(C)(CCl)Cc1cc(C)nn1C
InChIInChI=1S/C12H21ClN2/c1-5-6-12(3,9-13)8-11-7-10(2)14-15(11)4/h7H,5-6,8-9H2,1-4H3
InChIKeyJPCFBVHHLPGKHJ-UHFFFAOYSA-N
MW228.77 g/mol
LogP3.32
Rot. Bonds5

About 5-[2-(chloromethyl)-2-methylpentyl]-1,3-dimethylpyrazole

5-[2-(chloromethyl)-2-methylpentyl]-1,3-dimethylpyrazole (PubChem CID 66034911) has the molecular formula C12H21ClN2 and a molecular weight of 228.77 g/mol. Its IUPAC name is 5-[2-(chloromethyl)-2-methylpentyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[2-(chloromethyl)-2-methylpentyl]-1,3-dimethylpyrazole
PubChem CID66034911
Molecular FormulaC12H21ClN2
Molecular Weight228.77 g/mol
Exact Mass228.14
IUPAC Name5-[2-(chloromethyl)-2-methylpentyl]-1,3-dimethylpyrazole
SMILESCCCC(C)(CCl)Cc1cc(C)nn1C
InChIInChI=1S/C12H21ClN2/c1-5-6-12(3,9-13)8-11-7-10(2)14-15(11)4/h7H,5-6,8-9H2,1-4H3
InChIKeyJPCFBVHHLPGKHJ-UHFFFAOYSA-N
XLogP3.32
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.77
LogP ≤ 53.32
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

5-[2,2-bis(chloromethyl)-3-methylbutyl]-1,3-dimethylpyrazole
CID 79448244
2-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylbutan-1-ol
CID 66058323
2-[(2,5-dimethylpyrazol-3-yl)methyl]-2-propylpropane-1,3-diol
CID 79450371
5-(chloromethyl)-1,3-dimethylpyrazole
CID 4961270
5-[2-(bromomethyl)-2-methylpentyl]-1-ethyl-3-methylpyrazole
CID 66049564
1-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylpentan-2-ol
CID 106293010
4-[2-(chloromethyl)-2-methylpentyl]-1-methyltriazole
CID 107057943
4-(tert-butylamino)-1-(2,5-dimethylpyrazol-3-yl)-2-methylbutan-2-ol
CID 66002859
2-cyclopropyl-3-(2,5-dimethylpyrazol-3-yl)-2-methyl-N-propylpropan-1-amine
CID 83159779
2-(aminomethyl)-3-(2,5-dimethylpyrazol-3-yl)-2-methylpropanoic acid
CID 106487225
1-(2,5-dimethylpyrazol-3-yl)-3-N,3-N-diethyl-3-methylpentane-2,3-diamine
CID 79068743
5-[2-(chloromethyl)-2-ethylbutyl]-1-ethyl-3-methylpyrazole
CID 66035159

Frequently Asked Questions

What is the IUPAC name of 5-[2-(chloromethyl)-2-methylpentyl]-1,3-dimethylpyrazole?
The IUPAC name of 5-[2-(chloromethyl)-2-methylpentyl]-1,3-dimethylpyrazole (CID 66034911) is 5-[2-(chloromethyl)-2-methylpentyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[2-(chloromethyl)-2-methylpentyl]-1,3-dimethylpyrazole?
The canonical SMILES for 5-[2-(chloromethyl)-2-methylpentyl]-1,3-dimethylpyrazole is CCCC(C)(CCl)Cc1cc(C)nn1C.
What is the InChIKey of 5-[2-(chloromethyl)-2-methylpentyl]-1,3-dimethylpyrazole?
The InChIKey is JPCFBVHHLPGKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2/c1-5-6-12(3,9-13)8-11-7-10(2)14-15(11)4/h7H,5-6,8-9H2,1-4H3.
What are the key properties of 5-[2-(chloromethyl)-2-methylpentyl]-1,3-dimethylpyrazole?
5-[2-(chloromethyl)-2-methylpentyl]-1,3-dimethylpyrazole has a molecular weight of 228.77 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)-2-methylpentyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 66034911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).