6-bromo-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol

C17H16BrN3O — CID 1278069

IUPAC6-bromo-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol
SMILESCc1nn(C)c(C)c1/N=C/c1c(O)ccc2cc(Br)ccc12
InChIInChI=1S/C17H16BrN3O/c1-10-17(11(2)21(3)20-10)19-9-15-14-6-5-13(18)8-12(14)4-7-16(15)22/h4-9,22H,1-3H3/b19-9+
InChIKeyNJEPEOXMUWBMBA-DJKKODMXSA-N
MW358.24 g/mol
LogP4.41
Rot. Bonds2

About 6-bromo-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol

6-bromo-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol (PubChem CID 1278069) has the molecular formula C17H16BrN3O and a molecular weight of 358.24 g/mol. Its IUPAC name is 6-bromo-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name6-bromo-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol
PubChem CID1278069
Molecular FormulaC17H16BrN3O
Molecular Weight358.24 g/mol
Exact Mass357.05
IUPAC Name6-bromo-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol
SMILESCc1nn(C)c(C)c1/N=C/c1c(O)ccc2cc(Br)ccc12
InChIInChI=1S/C17H16BrN3O/c1-10-17(11(2)21(3)20-10)19-9-15-14-6-5-13(18)8-12(14)4-7-16(15)22/h4-9,22H,1-3H3/b19-9+
InChIKeyNJEPEOXMUWBMBA-DJKKODMXSA-N
XLogP4.41
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol?
The IUPAC name of 6-bromo-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol (CID 1278069) is 6-bromo-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol.
What is the SMILES notation for 6-bromo-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol?
The canonical SMILES for 6-bromo-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol is Cc1nn(C)c(C)c1/N=C/c1c(O)ccc2cc(Br)ccc12.
What is the InChIKey of 6-bromo-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol?
The InChIKey is NJEPEOXMUWBMBA-DJKKODMXSA-N. The full InChI is InChI=1S/C17H16BrN3O/c1-10-17(11(2)21(3)20-10)19-9-15-14-6-5-13(18)8-12(14)4-7-16(15)22/h4-9,22H,1-3H3/b19-9+.
What are the key properties of 6-bromo-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol?
6-bromo-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol has a molecular weight of 358.24 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(1,3,5-trimethylpyrazol-4-yl)iminomethyl]naphthalen-2-ol is sourced from PubChem (CID 1278069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).