4-bromo-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)iminomethyl]phenol

C14H16BrN3O — CID 1281263

IUPAC4-bromo-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)iminomethyl]phenol
SMILESCCn1nc(C)c(/N=C/c2cc(Br)ccc2O)c1C
InChIInChI=1S/C14H16BrN3O/c1-4-18-10(3)14(9(2)17-18)16-8-11-7-12(15)5-6-13(11)19/h5-8,19H,4H2,1-3H3/b16-8+
InChIKeyKAUZXPKQHYECOO-LZYBPNLTSA-N
MW322.21 g/mol
LogP3.74
Rot. Bonds3

About 4-bromo-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)iminomethyl]phenol

4-bromo-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)iminomethyl]phenol (PubChem CID 1281263) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 4-bromo-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)iminomethyl]phenol
PubChem CID1281263
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name4-bromo-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)iminomethyl]phenol
SMILESCCn1nc(C)c(/N=C/c2cc(Br)ccc2O)c1C
InChIInChI=1S/C14H16BrN3O/c1-4-18-10(3)14(9(2)17-18)16-8-11-7-12(15)5-6-13(11)19/h5-8,19H,4H2,1-3H3/b16-8+
InChIKeyKAUZXPKQHYECOO-LZYBPNLTSA-N
XLogP3.74
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.74
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 4-bromo-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)iminomethyl]phenol (CID 1281263) is 4-bromo-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)iminomethyl]phenol is CCn1nc(C)c(/N=C/c2cc(Br)ccc2O)c1C.
What is the InChIKey of 4-bromo-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)iminomethyl]phenol?
The InChIKey is KAUZXPKQHYECOO-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-4-18-10(3)14(9(2)17-18)16-8-11-7-12(15)5-6-13(11)19/h5-8,19H,4H2,1-3H3/b16-8+.
What are the key properties of 4-bromo-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)iminomethyl]phenol?
4-bromo-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)iminomethyl]phenol has a molecular weight of 322.21 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)iminomethyl]phenol is sourced from PubChem (CID 1281263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).