(4E)-1-(3-chloro-4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]pyrazolidine-3,5-dione

C20H19ClN2O3 — CID 91972506

IUPAC(4E)-1-(3-chloro-4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)/C(=C\c3ccccc3OC(C)C)C2=O)cc1Cl
InChIInChI=1S/C20H19ClN2O3/c1-12(2)26-18-7-5-4-6-14(18)10-16-19(24)22-23(20(16)25)15-9-8-13(3)17(21)11-15/h4-12H,1-3H3,(H,22,24)/b16-10+
InChIKeyNETSHMJZESJOMG-MHWRWJLKSA-N
MW370.84 g/mol
LogP3.90
Rot. Bonds4

About (4E)-1-(3-chloro-4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]pyrazolidine-3,5-dione

(4E)-1-(3-chloro-4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]pyrazolidine-3,5-dione (PubChem CID 91972506) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is (4E)-1-(3-chloro-4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]pyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-1-(3-chloro-4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]pyrazolidine-3,5-dione
PubChem CID91972506
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name(4E)-1-(3-chloro-4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]pyrazolidine-3,5-dione
SMILESCc1ccc(N2NC(=O)/C(=C\c3ccccc3OC(C)C)C2=O)cc1Cl
InChIInChI=1S/C20H19ClN2O3/c1-12(2)26-18-7-5-4-6-14(18)10-16-19(24)22-23(20(16)25)15-9-8-13(3)17(21)11-15/h4-12H,1-3H3,(H,22,24)/b16-10+
InChIKeyNETSHMJZESJOMG-MHWRWJLKSA-N
XLogP3.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)pyrazolidine-3,5-dione
CID 3915489
(4E)-1-(3-chloro-4-methylphenyl)-4-(furan-2-ylmethylidene)pyrazolidine-3,5-dione
CID 6934966
4-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5030227
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione
CID 40526891
1-(3-chloro-4-methylphenyl)-4-[(1-ethylindol-3-yl)methylidene]pyrazolidine-3,5-dione
CID 71835116
(4Z)-1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5407407
(4Z)-1-(3,4-dimethylphenyl)-4-[(2-hydroxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5340420
(4E)-1-(3-chlorophenyl)-4-[(2-ethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 832164
(4Z)-4-[(2-methoxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 689331
4-[(3-bromo-5-chloro-2-propan-2-yloxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 3521081
1-(3-chloro-4-methylphenyl)-4-[(4-morpholin-4-ylphenyl)methylidene]pyrazolidine-3,5-dione
CID 1105587
(4E)-1-(3,4-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 44592356

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]pyrazolidine-3,5-dione?
The IUPAC name of (4E)-1-(3-chloro-4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]pyrazolidine-3,5-dione (CID 91972506) is (4E)-1-(3-chloro-4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]pyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-1-(3-chloro-4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]pyrazolidine-3,5-dione?
The canonical SMILES for (4E)-1-(3-chloro-4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]pyrazolidine-3,5-dione is Cc1ccc(N2NC(=O)/C(=C\c3ccccc3OC(C)C)C2=O)cc1Cl.
What is the InChIKey of (4E)-1-(3-chloro-4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]pyrazolidine-3,5-dione?
The InChIKey is NETSHMJZESJOMG-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-12(2)26-18-7-5-4-6-14(18)10-16-19(24)22-23(20(16)25)15-9-8-13(3)17(21)11-15/h4-12H,1-3H3,(H,22,24)/b16-10+.
What are the key properties of (4E)-1-(3-chloro-4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]pyrazolidine-3,5-dione?
(4E)-1-(3-chloro-4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]pyrazolidine-3,5-dione has a molecular weight of 370.84 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-chloro-4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]pyrazolidine-3,5-dione is sourced from PubChem (CID 91972506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).