2-(4-bromo-2-methylphenyl)-4-[(2,3-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one

C20H20BrN3O — CID 137070669

IUPAC2-(4-bromo-2-methylphenyl)-4-[(2,3-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(Br)ccc1-n1[nH]c(C)c(/C=N/c2cccc(C)c2C)c1=O
InChIInChI=1S/C20H20BrN3O/c1-12-6-5-7-18(14(12)3)22-11-17-15(4)23-24(20(17)25)19-9-8-16(21)10-13(19)2/h5-11,23H,1-4H3/b22-11+
InChIKeyPCPWLHFNZIMPLR-SSDVNMTOSA-N
MW398.30 g/mol
LogP4.91
Rot. Bonds3

About 2-(4-bromo-2-methylphenyl)-4-[(2,3-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one

2-(4-bromo-2-methylphenyl)-4-[(2,3-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 137070669) has the molecular formula C20H20BrN3O and a molecular weight of 398.30 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-4-[(2,3-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-4-[(2,3-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
PubChem CID137070669
Molecular FormulaC20H20BrN3O
Molecular Weight398.30 g/mol
Exact Mass397.08
IUPAC Name2-(4-bromo-2-methylphenyl)-4-[(2,3-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(Br)ccc1-n1[nH]c(C)c(/C=N/c2cccc(C)c2C)c1=O
InChIInChI=1S/C20H20BrN3O/c1-12-6-5-7-18(14(12)3)22-11-17-15(4)23-24(20(17)25)19-9-8-16(21)10-13(19)2/h5-11,23H,1-4H3/b22-11+
InChIKeyPCPWLHFNZIMPLR-SSDVNMTOSA-N
XLogP4.91
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(4-bromo-2-methylphenyl)-4-[(2,3-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-4-[(2,3-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (CID 137070669) is 2-(4-bromo-2-methylphenyl)-4-[(2,3-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-4-[(2,3-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-4-[(2,3-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is Cc1cc(Br)ccc1-n1[nH]c(C)c(/C=N/c2cccc(C)c2C)c1=O.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-4-[(2,3-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is PCPWLHFNZIMPLR-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H20BrN3O/c1-12-6-5-7-18(14(12)3)22-11-17-15(4)23-24(20(17)25)19-9-8-16(21)10-13(19)2/h5-11,23H,1-4H3/b22-11+.
What are the key properties of 2-(4-bromo-2-methylphenyl)-4-[(2,3-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
2-(4-bromo-2-methylphenyl)-4-[(2,3-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 398.30 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-4-[(2,3-dimethylphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 137070669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).