2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile

C19H14ClN3O4 — CID 4560575

IUPAC2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
SMILESCOc1cc(Cl)cc(C=C2C(=O)NN(c3ccccc3)C2=O)c1OCC#N
InChIInChI=1S/C19H14ClN3O4/c1-26-16-11-13(20)9-12(17(16)27-8-7-21)10-15-18(24)22-23(19(15)25)14-5-3-2-4-6-14/h2-6,9-11H,8H2,1H3,(H,22,24)
InChIKeyPZDDJKFRJDHZQZ-UHFFFAOYSA-N
MW383.79 g/mol
LogP2.71
Rot. Bonds5

About 2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile

2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile (PubChem CID 4560575) has the molecular formula C19H14ClN3O4 and a molecular weight of 383.79 g/mol. Its IUPAC name is 2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
PubChem CID4560575
Molecular FormulaC19H14ClN3O4
Molecular Weight383.79 g/mol
Exact Mass383.07
IUPAC Name2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile
SMILESCOc1cc(Cl)cc(C=C2C(=O)NN(c3ccccc3)C2=O)c1OCC#N
InChIInChI=1S/C19H14ClN3O4/c1-26-16-11-13(20)9-12(17(16)27-8-7-21)10-15-18(24)22-23(19(15)25)14-5-3-2-4-6-14/h2-6,9-11H,8H2,1H3,(H,22,24)
InChIKeyPZDDJKFRJDHZQZ-UHFFFAOYSA-N
XLogP2.71
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.79
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2,6-dimethoxyphenoxy]acetonitrile
CID 6045995
4-[[5-chloro-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3658943
4-[[5-chloro-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3469074
4-[[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 6052468
(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 877782
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
CID 7300955
2-[4-chloro-2-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 6082185
4-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2901610
(4Z)-4-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 22307779
(4Z)-4-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 126413859
2-[2-bromo-4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetonitrile
CID 3416958
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile (CID 4560575) is 2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile is COc1cc(Cl)cc(C=C2C(=O)NN(c3ccccc3)C2=O)c1OCC#N.
What is the InChIKey of 2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile?
The InChIKey is PZDDJKFRJDHZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O4/c1-26-16-11-13(20)9-12(17(16)27-8-7-21)10-15-18(24)22-23(19(15)25)14-5-3-2-4-6-14/h2-6,9-11H,8H2,1H3,(H,22,24).
What are the key properties of 2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile?
2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile has a molecular weight of 383.79 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 4560575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).