6-chloro-2-methoxy-3-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine

C18H18ClN3O — CID 129017539

IUPAC6-chloro-2-methoxy-3-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine
SMILESCOc1nc(Cl)cc(Cc2ccc(-c3ccn(C)n3)cc2)c1C
InChIInChI=1S/C18H18ClN3O/c1-12-15(11-17(19)20-18(12)23-3)10-13-4-6-14(7-5-13)16-8-9-22(2)21-16/h4-9,11H,10H2,1-3H3
InChIKeyLXUNAKUJNFAXSJ-UHFFFAOYSA-N
MW327.82 g/mol
LogP4.04
Rot. Bonds4

About 6-chloro-2-methoxy-3-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine

6-chloro-2-methoxy-3-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine (PubChem CID 129017539) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 6-chloro-2-methoxy-3-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine.

Molecular Properties

Compound Name6-chloro-2-methoxy-3-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine
PubChem CID129017539
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name6-chloro-2-methoxy-3-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine
SMILESCOc1nc(Cl)cc(Cc2ccc(-c3ccn(C)n3)cc2)c1C
InChIInChI=1S/C18H18ClN3O/c1-12-15(11-17(19)20-18(12)23-3)10-13-4-6-14(7-5-13)16-8-9-22(2)21-16/h4-9,11H,10H2,1-3H3
InChIKeyLXUNAKUJNFAXSJ-UHFFFAOYSA-N
XLogP4.04
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methoxy-3-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine?
The IUPAC name of 6-chloro-2-methoxy-3-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine (CID 129017539) is 6-chloro-2-methoxy-3-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine.
What is the SMILES notation for 6-chloro-2-methoxy-3-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine?
The canonical SMILES for 6-chloro-2-methoxy-3-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine is COc1nc(Cl)cc(Cc2ccc(-c3ccn(C)n3)cc2)c1C.
What is the InChIKey of 6-chloro-2-methoxy-3-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine?
The InChIKey is LXUNAKUJNFAXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-12-15(11-17(19)20-18(12)23-3)10-13-4-6-14(7-5-13)16-8-9-22(2)21-16/h4-9,11H,10H2,1-3H3.
What are the key properties of 6-chloro-2-methoxy-3-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine?
6-chloro-2-methoxy-3-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine has a molecular weight of 327.82 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methoxy-3-methyl-4-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]pyridine is sourced from PubChem (CID 129017539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).