2-[[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1,2-diphenylethanone

C25H18Cl2N4O — CID 2492889

IUPAC2-[[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1,2-diphenylethanone
SMILESCc1nn(-c2ccc(Cl)cc2)c(Cl)c1C=NN=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H18Cl2N4O/c1-17-22(25(27)31(30-17)21-14-12-20(26)13-15-21)16-28-29-23(18-8-4-2-5-9-18)24(32)19-10-6-3-7-11-19/h2-16H,1H3
InChIKeyBLYRDTHLUNLYRM-UHFFFAOYSA-N
MW461.35 g/mol
LogP6.19
Rot. Bonds6

About 2-[[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1,2-diphenylethanone

2-[[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1,2-diphenylethanone (PubChem CID 2492889) has the molecular formula C25H18Cl2N4O and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-[[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1,2-diphenylethanone.

Molecular Properties

Compound Name2-[[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1,2-diphenylethanone
PubChem CID2492889
Molecular FormulaC25H18Cl2N4O
Molecular Weight461.35 g/mol
Exact Mass460.09
IUPAC Name2-[[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1,2-diphenylethanone
SMILESCc1nn(-c2ccc(Cl)cc2)c(Cl)c1C=NN=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H18Cl2N4O/c1-17-22(25(27)31(30-17)21-14-12-20(26)13-15-21)16-28-29-23(18-8-4-2-5-9-18)24(32)19-10-6-3-7-11-19/h2-16H,1H3
InChIKeyBLYRDTHLUNLYRM-UHFFFAOYSA-N
XLogP6.19
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.35
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine
CID 6483733
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(4-chlorophenyl)acetamide
CID 7334401
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidenehydrazine
CID 699347
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
2-chloro-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 1079704
4-bromo-N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 6871391
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]cyclopropanecarboxamide
CID 6907935
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-methylpyrazole-3-carboxamide
CID 920272
N-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
CID 2451345
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-4-nitrobenzamide
CID 9014963
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 2715146
N-[(Z)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrrole-2-carboxamide
CID 9025931

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1,2-diphenylethanone?
The IUPAC name of 2-[[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1,2-diphenylethanone (CID 2492889) is 2-[[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1,2-diphenylethanone.
What is the SMILES notation for 2-[[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1,2-diphenylethanone?
The canonical SMILES for 2-[[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1,2-diphenylethanone is Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1C=NN=C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1,2-diphenylethanone?
The InChIKey is BLYRDTHLUNLYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N4O/c1-17-22(25(27)31(30-17)21-14-12-20(26)13-15-21)16-28-29-23(18-8-4-2-5-9-18)24(32)19-10-6-3-7-11-19/h2-16H,1H3.
What are the key properties of 2-[[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1,2-diphenylethanone?
2-[[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1,2-diphenylethanone has a molecular weight of 461.35 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]methylidenehydrazinylidene]-1,2-diphenylethanone is sourced from PubChem (CID 2492889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).