(4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one

C18H15BrN2O — CID 21214076

IUPAC(4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(C)cc1
InChIInChI=1S/C18H15BrN2O/c1-12-6-8-14(9-7-12)10-17-13(2)20-21(18(17)22)16-5-3-4-15(19)11-16/h3-11H,1-2H3/b17-10+
InChIKeyCIZPEGBFJAZKES-LICLKQGHSA-N
MW355.24 g/mol
LogP4.56
Rot. Bonds2

About (4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one

(4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one (PubChem CID 21214076) has the molecular formula C18H15BrN2O and a molecular weight of 355.24 g/mol. Its IUPAC name is (4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one.

Molecular Properties

Compound Name(4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
PubChem CID21214076
Molecular FormulaC18H15BrN2O
Molecular Weight355.24 g/mol
Exact Mass354.04
IUPAC Name(4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
SMILESCC1=NN(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(C)cc1
InChIInChI=1S/C18H15BrN2O/c1-12-6-8-14(9-7-12)10-17-13(2)20-21(18(17)22)16-5-3-4-15(19)11-16/h3-11H,1-2H3/b17-10+
InChIKeyCIZPEGBFJAZKES-LICLKQGHSA-N
XLogP4.56
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
4-benzylidene-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 171480666
(4E)-2-(3-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 21214070
(4Z)-2-(3-bromophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 135699628
(4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 1332271
2-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1105572
2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
CID 4550922
(4E)-4-[(4-fluorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6537766
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
4-[(3,4-dihydroxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 4117850
4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7256414
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one?
The IUPAC name of (4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one (CID 21214076) is (4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one.
What is the SMILES notation for (4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one?
The canonical SMILES for (4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one is CC1=NN(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(C)cc1.
What is the InChIKey of (4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one?
The InChIKey is CIZPEGBFJAZKES-LICLKQGHSA-N. The full InChI is InChI=1S/C18H15BrN2O/c1-12-6-8-14(9-7-12)10-17-13(2)20-21(18(17)22)16-5-3-4-15(19)11-16/h3-11H,1-2H3/b17-10+.
What are the key properties of (4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one?
(4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one has a molecular weight of 355.24 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 21214076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).