4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one

C22H14ClN3O3 — CID 3796271

IUPAC4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
SMILESO=C1C(=Cc2ccc(Cl)cc2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14ClN3O3/c23-17-8-6-15(7-9-17)14-20-21(16-4-2-1-3-5-16)24-25(22(20)27)18-10-12-19(13-11-18)26(28)29/h1-14H
InChIKeyCRIRHAMCJUUUDY-UHFFFAOYSA-N
MW403.83 g/mol
LogP5.08
Rot. Bonds4

About 4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one

4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one (PubChem CID 3796271) has the molecular formula C22H14ClN3O3 and a molecular weight of 403.83 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
PubChem CID3796271
Molecular FormulaC22H14ClN3O3
Molecular Weight403.83 g/mol
Exact Mass403.07
IUPAC Name4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
SMILESO=C1C(=Cc2ccc(Cl)cc2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14ClN3O3/c23-17-8-6-15(7-9-17)14-20-21(16-4-2-1-3-5-16)24-25(22(20)27)18-10-12-19(13-11-18)26(28)29/h1-14H
InChIKeyCRIRHAMCJUUUDY-UHFFFAOYSA-N
XLogP5.08
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.83
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 5344111
(4Z)-5-(4-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-2-phenylpyrazol-3-one
CID 21233869
(4Z)-4-[(4-heptoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 98068046
(4E)-4-[(4-hexoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 98377717
(4E)-4-[(2-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 91823817
2-(4-bromophenyl)-4-[(4-bromophenyl)methylidene]-5-phenylpyrazol-3-one
CID 2854215
4-[(4-bromophenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 4190121
(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 11836032
(4Z)-4-benzylidene-2-(4-bromophenyl)-5-phenylpyrazol-3-one
CID 122210857
(4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 96881667
(4Z)-4-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126098907
2-[2-[(4Z)-4-benzylidene-1-(4-nitrophenyl)-5-oxopyrazol-3-yl]phenoxy]acetonitrile
CID 19655723

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one?
The IUPAC name of 4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one (CID 3796271) is 4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one is O=C1C(=Cc2ccc(Cl)cc2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one?
The InChIKey is CRIRHAMCJUUUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O3/c23-17-8-6-15(7-9-17)14-20-21(16-4-2-1-3-5-16)24-25(22(20)27)18-10-12-19(13-11-18)26(28)29/h1-14H.
What are the key properties of 4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one?
4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one has a molecular weight of 403.83 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one is sourced from PubChem (CID 3796271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).