(4Z)-4-[(4-chlorophenyl)-(dimethylamino)methylidene]-5-methyl-2-phenylpyrazol-3-one

C19H18ClN3O — CID 45268454

IUPAC(4Z)-4-[(4-chlorophenyl)-(dimethylamino)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C19H18ClN3O/c1-13-17(18(22(2)3)14-9-11-15(20)12-10-14)19(24)23(21-13)16-7-5-4-6-8-16/h4-12H,1-3H3/b18-17-
InChIKeyCNNGJYQHKQQYCM-ZCXUNETKSA-N
MW339.83 g/mol
LogP4.04
Rot. Bonds3

About (4Z)-4-[(4-chlorophenyl)-(dimethylamino)methylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[(4-chlorophenyl)-(dimethylamino)methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 45268454) has the molecular formula C19H18ClN3O and a molecular weight of 339.83 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-(dimethylamino)methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-(dimethylamino)methylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID45268454
Molecular FormulaC19H18ClN3O
Molecular Weight339.83 g/mol
Exact Mass339.11
IUPAC Name(4Z)-4-[(4-chlorophenyl)-(dimethylamino)methylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C19H18ClN3O/c1-13-17(18(22(2)3)14-9-11-15(20)12-10-14)19(24)23(21-13)16-7-5-4-6-8-16/h4-12H,1-3H3/b18-17-
InChIKeyCNNGJYQHKQQYCM-ZCXUNETKSA-N
XLogP4.04
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.83
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chlorophenyl)-(dimethylamino)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-(dimethylamino)methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 45268454) is (4Z)-4-[(4-chlorophenyl)-(dimethylamino)methylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-(dimethylamino)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-(dimethylamino)methylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C(/c1ccc(Cl)cc1)N(C)C.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-(dimethylamino)methylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is CNNGJYQHKQQYCM-ZCXUNETKSA-N. The full InChI is InChI=1S/C19H18ClN3O/c1-13-17(18(22(2)3)14-9-11-15(20)12-10-14)19(24)23(21-13)16-7-5-4-6-8-16/h4-12H,1-3H3/b18-17-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)-(dimethylamino)methylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[(4-chlorophenyl)-(dimethylamino)methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 339.83 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)-(dimethylamino)methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 45268454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).