2-[[4-(chloromethyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine

C13H16ClN3O — CID 62729474

IUPAC2-[[4-(chloromethyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine
SMILESCOc1c(C)cnc(Cn2cc(CCl)cn2)c1C
InChIInChI=1S/C13H16ClN3O/c1-9-5-15-12(10(2)13(9)18-3)8-17-7-11(4-14)6-16-17/h5-7H,4,8H2,1-3H3
InChIKeyMTCUPPRWFKLUCQ-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.69
Rot. Bonds4

About 2-[[4-(chloromethyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine

2-[[4-(chloromethyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine (PubChem CID 62729474) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 2-[[4-(chloromethyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine.

Molecular Properties

Compound Name2-[[4-(chloromethyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine
PubChem CID62729474
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name2-[[4-(chloromethyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine
SMILESCOc1c(C)cnc(Cn2cc(CCl)cn2)c1C
InChIInChI=1S/C13H16ClN3O/c1-9-5-15-12(10(2)13(9)18-3)8-17-7-11(4-14)6-16-17/h5-7H,4,8H2,1-3H3
InChIKeyMTCUPPRWFKLUCQ-UHFFFAOYSA-N
XLogP2.69
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[[4-(chloromethyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine?
The IUPAC name of 2-[[4-(chloromethyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine (CID 62729474) is 2-[[4-(chloromethyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine.
What is the SMILES notation for 2-[[4-(chloromethyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine?
The canonical SMILES for 2-[[4-(chloromethyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine is COc1c(C)cnc(Cn2cc(CCl)cn2)c1C.
What is the InChIKey of 2-[[4-(chloromethyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine?
The InChIKey is MTCUPPRWFKLUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-9-5-15-12(10(2)13(9)18-3)8-17-7-11(4-14)6-16-17/h5-7H,4,8H2,1-3H3.
What are the key properties of 2-[[4-(chloromethyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine?
2-[[4-(chloromethyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine has a molecular weight of 265.74 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(chloromethyl)pyrazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine is sourced from PubChem (CID 62729474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).