8-[[3-chloro-5-(chloromethyl)-4-pyridinyl]methoxy]-2-methyl-4-(2-methylpyrazol-3-yl)quinoline

C21H18Cl2N4O — CID 67077254

IUPAC8-[[3-chloro-5-(chloromethyl)-4-pyridinyl]methoxy]-2-methyl-4-(2-methylpyrazol-3-yl)quinoline
SMILESCc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CCl)c2n1
InChIInChI=1S/C21H18Cl2N4O/c1-13-8-16(19-6-7-25-27(19)2)15-4-3-5-20(21(15)26-13)28-12-17-14(9-22)10-24-11-18(17)23/h3-8,10-11H,9,12H2,1-2H3
InChIKeyLSUVJHBMGAJSPX-UHFFFAOYSA-N
MW413.31 g/mol
LogP5.31
Rot. Bonds5

About 8-[[3-chloro-5-(chloromethyl)-4-pyridinyl]methoxy]-2-methyl-4-(2-methylpyrazol-3-yl)quinoline

8-[[3-chloro-5-(chloromethyl)-4-pyridinyl]methoxy]-2-methyl-4-(2-methylpyrazol-3-yl)quinoline (PubChem CID 67077254) has the molecular formula C21H18Cl2N4O and a molecular weight of 413.31 g/mol. Its IUPAC name is 8-[[3-chloro-5-(chloromethyl)-4-pyridinyl]methoxy]-2-methyl-4-(2-methylpyrazol-3-yl)quinoline.

Molecular Properties

Compound Name8-[[3-chloro-5-(chloromethyl)-4-pyridinyl]methoxy]-2-methyl-4-(2-methylpyrazol-3-yl)quinoline
PubChem CID67077254
Molecular FormulaC21H18Cl2N4O
Molecular Weight413.31 g/mol
Exact Mass412.09
IUPAC Name8-[[3-chloro-5-(chloromethyl)-4-pyridinyl]methoxy]-2-methyl-4-(2-methylpyrazol-3-yl)quinoline
SMILESCc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CCl)c2n1
InChIInChI=1S/C21H18Cl2N4O/c1-13-8-16(19-6-7-25-27(19)2)15-4-3-5-20(21(15)26-13)28-12-17-14(9-22)10-24-11-18(17)23/h3-8,10-11H,9,12H2,1-2H3
InChIKeyLSUVJHBMGAJSPX-UHFFFAOYSA-N
XLogP5.31
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.31
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 8-[[3-chloro-5-(chloromethyl)-4-pyridinyl]methoxy]-2-methyl-4-(2-methylpyrazol-3-yl)quinoline?
The IUPAC name of 8-[[3-chloro-5-(chloromethyl)-4-pyridinyl]methoxy]-2-methyl-4-(2-methylpyrazol-3-yl)quinoline (CID 67077254) is 8-[[3-chloro-5-(chloromethyl)-4-pyridinyl]methoxy]-2-methyl-4-(2-methylpyrazol-3-yl)quinoline.
What is the SMILES notation for 8-[[3-chloro-5-(chloromethyl)-4-pyridinyl]methoxy]-2-methyl-4-(2-methylpyrazol-3-yl)quinoline?
The canonical SMILES for 8-[[3-chloro-5-(chloromethyl)-4-pyridinyl]methoxy]-2-methyl-4-(2-methylpyrazol-3-yl)quinoline is Cc1cc(-c2ccnn2C)c2cccc(OCc3c(Cl)cncc3CCl)c2n1.
What is the InChIKey of 8-[[3-chloro-5-(chloromethyl)-4-pyridinyl]methoxy]-2-methyl-4-(2-methylpyrazol-3-yl)quinoline?
The InChIKey is LSUVJHBMGAJSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O/c1-13-8-16(19-6-7-25-27(19)2)15-4-3-5-20(21(15)26-13)28-12-17-14(9-22)10-24-11-18(17)23/h3-8,10-11H,9,12H2,1-2H3.
What are the key properties of 8-[[3-chloro-5-(chloromethyl)-4-pyridinyl]methoxy]-2-methyl-4-(2-methylpyrazol-3-yl)quinoline?
8-[[3-chloro-5-(chloromethyl)-4-pyridinyl]methoxy]-2-methyl-4-(2-methylpyrazol-3-yl)quinoline has a molecular weight of 413.31 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[3-chloro-5-(chloromethyl)-4-pyridinyl]methoxy]-2-methyl-4-(2-methylpyrazol-3-yl)quinoline is sourced from PubChem (CID 67077254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).