4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methylquinoline

C16H16BrN3 — CID 79032417

IUPAC4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methylquinoline
SMILESCc1cc(Cn2nc(C)c(Br)c2C)c2ccccc2n1
InChIInChI=1S/C16H16BrN3/c1-10-8-13(14-6-4-5-7-15(14)18-10)9-20-12(3)16(17)11(2)19-20/h4-8H,9H2,1-3H3
InChIKeyUSXHNVDCAGBWPJ-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.17
Rot. Bonds2

About 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methylquinoline

4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methylquinoline (PubChem CID 79032417) has the molecular formula C16H16BrN3 and a molecular weight of 330.23 g/mol. Its IUPAC name is 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methylquinoline.

Molecular Properties

Compound Name4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methylquinoline
PubChem CID79032417
Molecular FormulaC16H16BrN3
Molecular Weight330.23 g/mol
Exact Mass329.05
IUPAC Name4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methylquinoline
SMILESCc1cc(Cn2nc(C)c(Br)c2C)c2ccccc2n1
InChIInChI=1S/C16H16BrN3/c1-10-8-13(14-6-4-5-7-15(14)18-10)9-20-12(3)16(17)11(2)19-20/h4-8H,9H2,1-3H3
InChIKeyUSXHNVDCAGBWPJ-UHFFFAOYSA-N
XLogP4.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methylquinoline?
The IUPAC name of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methylquinoline (CID 79032417) is 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methylquinoline.
What is the SMILES notation for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methylquinoline?
The canonical SMILES for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methylquinoline is Cc1cc(Cn2nc(C)c(Br)c2C)c2ccccc2n1.
What is the InChIKey of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methylquinoline?
The InChIKey is USXHNVDCAGBWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3/c1-10-8-13(14-6-4-5-7-15(14)18-10)9-20-12(3)16(17)11(2)19-20/h4-8H,9H2,1-3H3.
What are the key properties of 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methylquinoline?
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methylquinoline has a molecular weight of 330.23 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methylquinoline is sourced from PubChem (CID 79032417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).