(4Z)-4-[[(3E)-2-chloro-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid

C26H24ClN3O3 — CID 59595350

IUPAC(4Z)-4-[[(3E)-2-chloro-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
SMILESCN(C)c1ccc(/C=C2\CCCC(/C=C3\C(=O)N(c4ccccc4)N=C3C(=O)O)=C2Cl)cc1
InChIInChI=1S/C26H24ClN3O3/c1-29(2)20-13-11-17(12-14-20)15-18-7-6-8-19(23(18)27)16-22-24(26(32)33)28-30(25(22)31)21-9-4-3-5-10-21/h3-5,9-16H,6-8H2,1-2H3,(H,32,33)/b18-15+,22-16-
InChIKeyBFRIUNGDUVXZKV-RCYLNMRYSA-N
MW461.95 g/mol
LogP5.23
Rot. Bonds5

About (4Z)-4-[[(3E)-2-chloro-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid

(4Z)-4-[[(3E)-2-chloro-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid (PubChem CID 59595350) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is (4Z)-4-[[(3E)-2-chloro-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(4Z)-4-[[(3E)-2-chloro-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
PubChem CID59595350
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name(4Z)-4-[[(3E)-2-chloro-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
SMILESCN(C)c1ccc(/C=C2\CCCC(/C=C3\C(=O)N(c4ccccc4)N=C3C(=O)O)=C2Cl)cc1
InChIInChI=1S/C26H24ClN3O3/c1-29(2)20-13-11-17(12-14-20)15-18-7-6-8-19(23(18)27)16-22-24(26(32)33)28-30(25(22)31)21-9-4-3-5-10-21/h3-5,9-16H,6-8H2,1-2H3,(H,32,33)/b18-15+,22-16-
InChIKeyBFRIUNGDUVXZKV-RCYLNMRYSA-N
XLogP5.23
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[(3E)-2-chloro-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of (4Z)-4-[[(3E)-2-chloro-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid (CID 59595350) is (4Z)-4-[[(3E)-2-chloro-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for (4Z)-4-[[(3E)-2-chloro-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for (4Z)-4-[[(3E)-2-chloro-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid is CN(C)c1ccc(/C=C2\CCCC(/C=C3\C(=O)N(c4ccccc4)N=C3C(=O)O)=C2Cl)cc1.
What is the InChIKey of (4Z)-4-[[(3E)-2-chloro-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is BFRIUNGDUVXZKV-RCYLNMRYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-29(2)20-13-11-17(12-14-20)15-18-7-6-8-19(23(18)27)16-22-24(26(32)33)28-30(25(22)31)21-9-4-3-5-10-21/h3-5,9-16H,6-8H2,1-2H3,(H,32,33)/b18-15+,22-16-.
What are the key properties of (4Z)-4-[[(3E)-2-chloro-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid?
(4Z)-4-[[(3E)-2-chloro-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 461.95 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[(3E)-2-chloro-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 59595350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).