2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one

C19H18BrN3O — CID 4550922

IUPAC2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C19H18BrN3O/c1-13-18(12-14-4-8-16(9-5-14)22(2)3)19(24)23(21-13)17-10-6-15(20)7-11-17/h4-12H,1-3H3
InChIKeyMSLRSMRYJMULNV-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.32
Rot. Bonds3

About 2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one

2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one (PubChem CID 4550922) has the molecular formula C19H18BrN3O and a molecular weight of 384.28 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
PubChem CID4550922
Molecular FormulaC19H18BrN3O
Molecular Weight384.28 g/mol
Exact Mass383.06
IUPAC Name2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C19H18BrN3O/c1-13-18(12-14-4-8-16(9-5-14)22(2)3)19(24)23(21-13)17-10-6-15(20)7-11-17/h4-12H,1-3H3
InChIKeyMSLRSMRYJMULNV-UHFFFAOYSA-N
XLogP4.32
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 3621886
2-(4-bromophenyl)-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1105572
4-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 6438091
azane;4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 173220120
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59965311
4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7256414
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 2921369
sodium (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-2-(4-oxidoperoxysulfanylphenyl)pyrazol-3-one
CID 20700724
(4E)-2-(3-bromophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 21214076
(4E)-4-[(4-bromophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 124542667
(4E)-2-(4-bromophenyl)-5-methyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 6522419

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one?
The IUPAC name of 2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one (CID 4550922) is 2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for 2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one is CC1=NN(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one?
The InChIKey is MSLRSMRYJMULNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O/c1-13-18(12-14-4-8-16(9-5-14)22(2)3)19(24)23(21-13)17-10-6-15(20)7-11-17/h4-12H,1-3H3.
What are the key properties of 2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one?
2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one has a molecular weight of 384.28 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 4550922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).