4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one

C24H18ClN3O4 — CID 5164069

IUPAC4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H18ClN3O4/c1-16-22(24(29)27(26-16)20-10-12-21(13-11-20)28(30)31)14-18-4-2-3-5-23(18)32-15-17-6-8-19(25)9-7-17/h2-14H,15H2,1H3
InChIKeyPVMKBTFVKIEXPW-UHFFFAOYSA-N
MW447.88 g/mol
LogP5.63
Rot. Bonds6

About 4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one

4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one (PubChem CID 5164069) has the molecular formula C24H18ClN3O4 and a molecular weight of 447.88 g/mol. Its IUPAC name is 4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one.

Molecular Properties

Compound Name4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
PubChem CID5164069
Molecular FormulaC24H18ClN3O4
Molecular Weight447.88 g/mol
Exact Mass447.10
IUPAC Name4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H18ClN3O4/c1-16-22(24(29)27(26-16)20-10-12-21(13-11-20)28(30)31)14-18-4-2-3-5-23(18)32-15-17-6-8-19(25)9-7-17/h2-14H,15H2,1H3
InChIKeyPVMKBTFVKIEXPW-UHFFFAOYSA-N
XLogP5.63
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.88
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-5-methyl-2-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 44665480
(4E)-2-(4-nitrophenyl)-5-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 96881667
(4E)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one
CID 135939424
(4E)-4-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one
CID 11836032
2-[4-chloro-2-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 7165944
2-(4-chlorophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 3118152
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1333920
(4Z)-2-(4-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 5437735
1-(4-fluorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2892238
5-methyl-2-phenyl-4-[(2-prop-2-enoxyphenyl)methylidene]pyrazol-3-one
CID 2869483
4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4289799
2-[2-[(E)-[1-(3,4-dichlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 6536723

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one?
The IUPAC name of 4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one (CID 5164069) is 4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one.
What is the SMILES notation for 4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one?
The canonical SMILES for 4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one is CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1ccccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one?
The InChIKey is PVMKBTFVKIEXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O4/c1-16-22(24(29)27(26-16)20-10-12-21(13-11-20)28(30)31)14-18-4-2-3-5-23(18)32-15-17-6-8-19(25)9-7-17/h2-14H,15H2,1H3.
What are the key properties of 4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one?
4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one has a molecular weight of 447.88 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(4-nitrophenyl)pyrazol-3-one is sourced from PubChem (CID 5164069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).