3-(chloromethyl)-1-(2-methoxyphenyl)-5-methylpyrazole

C12H13ClN2O — CID 82129618

IUPAC3-(chloromethyl)-1-(2-methoxyphenyl)-5-methylpyrazole
SMILESCOc1ccccc1-n1nc(CCl)cc1C
InChIInChI=1S/C12H13ClN2O/c1-9-7-10(8-13)14-15(9)11-5-3-4-6-12(11)16-2/h3-7H,8H2,1-2H3
InChIKeyMOHQGRJXPBMWDL-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.93
Rot. Bonds3

About 3-(chloromethyl)-1-(2-methoxyphenyl)-5-methylpyrazole

3-(chloromethyl)-1-(2-methoxyphenyl)-5-methylpyrazole (PubChem CID 82129618) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(2-methoxyphenyl)-5-methylpyrazole.

Molecular Properties

Compound Name3-(chloromethyl)-1-(2-methoxyphenyl)-5-methylpyrazole
PubChem CID82129618
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name3-(chloromethyl)-1-(2-methoxyphenyl)-5-methylpyrazole
SMILESCOc1ccccc1-n1nc(CCl)cc1C
InChIInChI=1S/C12H13ClN2O/c1-9-7-10(8-13)14-15(9)11-5-3-4-6-12(11)16-2/h3-7H,8H2,1-2H3
InChIKeyMOHQGRJXPBMWDL-UHFFFAOYSA-N
XLogP2.93
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-(2-methoxyphenyl)-5-methylpyrazole?
The IUPAC name of 3-(chloromethyl)-1-(2-methoxyphenyl)-5-methylpyrazole (CID 82129618) is 3-(chloromethyl)-1-(2-methoxyphenyl)-5-methylpyrazole.
What is the SMILES notation for 3-(chloromethyl)-1-(2-methoxyphenyl)-5-methylpyrazole?
The canonical SMILES for 3-(chloromethyl)-1-(2-methoxyphenyl)-5-methylpyrazole is COc1ccccc1-n1nc(CCl)cc1C.
What is the InChIKey of 3-(chloromethyl)-1-(2-methoxyphenyl)-5-methylpyrazole?
The InChIKey is MOHQGRJXPBMWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-9-7-10(8-13)14-15(9)11-5-3-4-6-12(11)16-2/h3-7H,8H2,1-2H3.
What are the key properties of 3-(chloromethyl)-1-(2-methoxyphenyl)-5-methylpyrazole?
3-(chloromethyl)-1-(2-methoxyphenyl)-5-methylpyrazole has a molecular weight of 236.70 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(2-methoxyphenyl)-5-methylpyrazole is sourced from PubChem (CID 82129618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).