4-bromo-2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]iminomethyl]-6-ethoxyphenol

C20H20BrN3O2S — CID 1079548

IUPAC4-bromo-2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]iminomethyl]-6-ethoxyphenol
SMILESCCOc1cc(Br)cc(/C=N/c2ccccc2Sc2c(C)n[nH]c2C)c1O
InChIInChI=1S/C20H20BrN3O2S/c1-4-26-17-10-15(21)9-14(19(17)25)11-22-16-7-5-6-8-18(16)27-20-12(2)23-24-13(20)3/h5-11,25H,4H2,1-3H3,(H,23,24)/b22-11+
InChIKeyJNBIEMQRDSODHT-SSDVNMTOSA-N
MW446.37 g/mol
LogP5.80
Rot. Bonds6

About 4-bromo-2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]iminomethyl]-6-ethoxyphenol

4-bromo-2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]iminomethyl]-6-ethoxyphenol (PubChem CID 1079548) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is 4-bromo-2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]iminomethyl]-6-ethoxyphenol.

Molecular Properties

Compound Name4-bromo-2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]iminomethyl]-6-ethoxyphenol
PubChem CID1079548
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC Name4-bromo-2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]iminomethyl]-6-ethoxyphenol
SMILESCCOc1cc(Br)cc(/C=N/c2ccccc2Sc2c(C)n[nH]c2C)c1O
InChIInChI=1S/C20H20BrN3O2S/c1-4-26-17-10-15(21)9-14(19(17)25)11-22-16-7-5-6-8-18(16)27-20-12(2)23-24-13(20)3/h5-11,25H,4H2,1-3H3,(H,23,24)/b22-11+
InChIKeyJNBIEMQRDSODHT-SSDVNMTOSA-N
XLogP5.80
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]iminomethyl]-6-ethoxyphenol?
The IUPAC name of 4-bromo-2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]iminomethyl]-6-ethoxyphenol (CID 1079548) is 4-bromo-2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]iminomethyl]-6-ethoxyphenol.
What is the SMILES notation for 4-bromo-2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]iminomethyl]-6-ethoxyphenol?
The canonical SMILES for 4-bromo-2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]iminomethyl]-6-ethoxyphenol is CCOc1cc(Br)cc(/C=N/c2ccccc2Sc2c(C)n[nH]c2C)c1O.
What is the InChIKey of 4-bromo-2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]iminomethyl]-6-ethoxyphenol?
The InChIKey is JNBIEMQRDSODHT-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c1-4-26-17-10-15(21)9-14(19(17)25)11-22-16-7-5-6-8-18(16)27-20-12(2)23-24-13(20)3/h5-11,25H,4H2,1-3H3,(H,23,24)/b22-11+.
What are the key properties of 4-bromo-2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]iminomethyl]-6-ethoxyphenol?
4-bromo-2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]iminomethyl]-6-ethoxyphenol has a molecular weight of 446.37 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl]iminomethyl]-6-ethoxyphenol is sourced from PubChem (CID 1079548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).