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

C19H17Cl2N3O — CID 1102442

IUPAC2-(2,5-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C19H17Cl2N3O/c1-12-16(10-13-4-7-15(8-5-13)23(2)3)19(25)24(22-12)18-11-14(20)6-9-17(18)21/h4-11H,1-3H3
InChIKeyDVNDQUVSWMTEFV-UHFFFAOYSA-N
MW374.27 g/mol
LogP4.87
Rot. Bonds3

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

2-(2,5-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one (PubChem CID 1102442) has the molecular formula C19H17Cl2N3O and a molecular weight of 374.27 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
PubChem CID1102442
Molecular FormulaC19H17Cl2N3O
Molecular Weight374.27 g/mol
Exact Mass373.07
IUPAC Name2-(2,5-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C19H17Cl2N3O/c1-12-16(10-13-4-7-15(8-5-13)23(2)3)19(25)24(22-12)18-11-14(20)6-9-17(18)21/h4-11H,1-3H3
InChIKeyDVNDQUVSWMTEFV-UHFFFAOYSA-N
XLogP4.87
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 54.87
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-chloro-3-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine
CID 74934685
2-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one
CID 839737
2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
CID 4550922
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 3621886
5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 2921369
(4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one
CID 21214099
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
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
2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1219874
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59965311
1-(2,4-dichlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861653

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one?
The IUPAC name of 2-(2,5-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one (CID 1102442) is 2-(2,5-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for 2-(2,5-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for 2-(2,5-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one is CC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 2-(2,5-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one?
The InChIKey is DVNDQUVSWMTEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O/c1-12-16(10-13-4-7-15(8-5-13)23(2)3)19(25)24(22-12)18-11-14(20)6-9-17(18)21/h4-11H,1-3H3.
What are the key properties of 2-(2,5-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one?
2-(2,5-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one has a molecular weight of 374.27 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 1102442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).