4-(chloromethyl)-1-(2,6-dimethylphenyl)-5-methylpyrazole

C13H15ClN2 — CID 82528507

IUPAC4-(chloromethyl)-1-(2,6-dimethylphenyl)-5-methylpyrazole
SMILESCc1cccc(C)c1-n1ncc(CCl)c1C
InChIInChI=1S/C13H15ClN2/c1-9-5-4-6-10(2)13(9)16-11(3)12(7-14)8-15-16/h4-6,8H,7H2,1-3H3
InChIKeyDTXYZJRUFITERF-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.54
Rot. Bonds2

About 4-(chloromethyl)-1-(2,6-dimethylphenyl)-5-methylpyrazole

4-(chloromethyl)-1-(2,6-dimethylphenyl)-5-methylpyrazole (PubChem CID 82528507) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2,6-dimethylphenyl)-5-methylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2,6-dimethylphenyl)-5-methylpyrazole
PubChem CID82528507
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name4-(chloromethyl)-1-(2,6-dimethylphenyl)-5-methylpyrazole
SMILESCc1cccc(C)c1-n1ncc(CCl)c1C
InChIInChI=1S/C13H15ClN2/c1-9-5-4-6-10(2)13(9)16-11(3)12(7-14)8-15-16/h4-6,8H,7H2,1-3H3
InChIKeyDTXYZJRUFITERF-UHFFFAOYSA-N
XLogP3.54
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.54
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)-1-(2-ethylphenyl)-5-methylpyrazole
CID 82528707
4-(chloromethyl)-1-(3-fluorophenyl)-5-methylpyrazole
CID 66437732
4-(chloromethyl)-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole
CID 81254826
5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-1,2-dihydro-1,2,4-triazole-3-thione
CID 82528499
1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole
CID 82528095
(E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528493
5-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 82528496
3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82528498
[5-ethyl-1-(2-methylphenyl)pyrazol-4-yl]methanamine
CID 66441482
1-(chloromethyl)-2-methylbenzene
CID 11093
5-butyl-1-(2,6-dimethylphenyl)pyrazole-4-carboxylic acid
CID 82361240
4-(chloromethyl)-1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole
CID 66436395

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2,6-dimethylphenyl)-5-methylpyrazole?
The IUPAC name of 4-(chloromethyl)-1-(2,6-dimethylphenyl)-5-methylpyrazole (CID 82528507) is 4-(chloromethyl)-1-(2,6-dimethylphenyl)-5-methylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2,6-dimethylphenyl)-5-methylpyrazole?
The canonical SMILES for 4-(chloromethyl)-1-(2,6-dimethylphenyl)-5-methylpyrazole is Cc1cccc(C)c1-n1ncc(CCl)c1C.
What is the InChIKey of 4-(chloromethyl)-1-(2,6-dimethylphenyl)-5-methylpyrazole?
The InChIKey is DTXYZJRUFITERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-9-5-4-6-10(2)13(9)16-11(3)12(7-14)8-15-16/h4-6,8H,7H2,1-3H3.
What are the key properties of 4-(chloromethyl)-1-(2,6-dimethylphenyl)-5-methylpyrazole?
4-(chloromethyl)-1-(2,6-dimethylphenyl)-5-methylpyrazole has a molecular weight of 234.73 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2,6-dimethylphenyl)-5-methylpyrazole is sourced from PubChem (CID 82528507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).