3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-methylpyrazole

C15H19ClN2O — CID 82871632

IUPAC3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-methylpyrazole
SMILESCOc1ccccc1CC(CCl)Cc1ccn(C)n1
InChIInChI=1S/C15H19ClN2O/c1-18-8-7-14(17-18)10-12(11-16)9-13-5-3-4-6-15(13)19-2/h3-8,12H,9-11H2,1-2H3
InChIKeyRWNJBVCMNGBTIF-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.07
Rot. Bonds6

About 3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-methylpyrazole

3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-methylpyrazole (PubChem CID 82871632) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-methylpyrazole
PubChem CID82871632
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-methylpyrazole
SMILESCOc1ccccc1CC(CCl)Cc1ccn(C)n1
InChIInChI=1S/C15H19ClN2O/c1-18-8-7-14(17-18)10-12(11-16)9-13-5-3-4-6-15(13)19-2/h3-8,12H,9-11H2,1-2H3
InChIKeyRWNJBVCMNGBTIF-UHFFFAOYSA-N
XLogP3.07
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(chloromethyl)butyl]-2-methoxybenzene
CID 66035902
3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]furan
CID 83182238
1-[2-(chloromethyl)pentyl]-2-methoxybenzene
CID 66034984
3-[2-(chloromethyl)-4-methylpentyl]-1-methylpyrazole
CID 82871627
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methoxybenzene
CID 66033709
3-chloro-4-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]pyridine
CID 66048175
1-[2-(chloromethyl)-3-ethoxypropyl]-2-methoxybenzene
CID 103985134
2-[(2-bromophenyl)methyl]-3-(1-methylpyrazol-3-yl)propan-1-ol
CID 82871625
N-[1-(2-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethyl]propan-1-amine
CID 82877328
4-bromo-2-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-fluorobenzene
CID 66049693
2-benzyl-3-(1-methylpyrazol-3-yl)propan-1-amine
CID 82877755
1-[2-(chloromethyl)-4-propylsulfonylbutyl]-2-methoxybenzene
CID 106734545

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-methylpyrazole?
The IUPAC name of 3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-methylpyrazole (CID 82871632) is 3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-methylpyrazole.
What is the SMILES notation for 3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-methylpyrazole?
The canonical SMILES for 3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-methylpyrazole is COc1ccccc1CC(CCl)Cc1ccn(C)n1.
What is the InChIKey of 3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-methylpyrazole?
The InChIKey is RWNJBVCMNGBTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-18-8-7-14(17-18)10-12(11-16)9-13-5-3-4-6-15(13)19-2/h3-8,12H,9-11H2,1-2H3.
What are the key properties of 3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-methylpyrazole?
3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-methylpyrazole has a molecular weight of 278.78 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-3-(2-methoxyphenyl)propyl]-1-methylpyrazole is sourced from PubChem (CID 82871632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).