(2Z)-2-(4-chlorophenyl)-4-[4-(4-methylphenyl)-3,5-dioxopyrazolidin-1-yl]penta-2,4-dienenitrile

C21H16ClN3O2 — CID 177483266

IUPAC(2Z)-2-(4-chlorophenyl)-4-[4-(4-methylphenyl)-3,5-dioxopyrazolidin-1-yl]penta-2,4-dienenitrile
SMILESC=C(/C=C(\C#N)c1ccc(Cl)cc1)N1NC(=O)C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H16ClN3O2/c1-13-3-5-16(6-4-13)19-20(26)24-25(21(19)27)14(2)11-17(12-23)15-7-9-18(22)10-8-15/h3-11,19H,2H2,1H3,(H,24,26)/b17-11+
InChIKeyPOYHBCPOAILFRK-GZTJUZNOSA-N
MW377.83 g/mol
LogP3.73
Rot. Bonds4

About (2Z)-2-(4-chlorophenyl)-4-[4-(4-methylphenyl)-3,5-dioxopyrazolidin-1-yl]penta-2,4-dienenitrile

(2Z)-2-(4-chlorophenyl)-4-[4-(4-methylphenyl)-3,5-dioxopyrazolidin-1-yl]penta-2,4-dienenitrile (PubChem CID 177483266) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is (2Z)-2-(4-chlorophenyl)-4-[4-(4-methylphenyl)-3,5-dioxopyrazolidin-1-yl]penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z)-2-(4-chlorophenyl)-4-[4-(4-methylphenyl)-3,5-dioxopyrazolidin-1-yl]penta-2,4-dienenitrile
PubChem CID177483266
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name(2Z)-2-(4-chlorophenyl)-4-[4-(4-methylphenyl)-3,5-dioxopyrazolidin-1-yl]penta-2,4-dienenitrile
SMILESC=C(/C=C(\C#N)c1ccc(Cl)cc1)N1NC(=O)C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H16ClN3O2/c1-13-3-5-16(6-4-13)19-20(26)24-25(21(19)27)14(2)11-17(12-23)15-7-9-18(22)10-8-15/h3-11,19H,2H2,1H3,(H,24,26)/b17-11+
InChIKeyPOYHBCPOAILFRK-GZTJUZNOSA-N
XLogP3.73
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(4-chlorophenyl)-4-[4-(4-methylphenyl)-3,5-dioxopyrazolidin-1-yl]penta-2,4-dienenitrile?
The IUPAC name of (2Z)-2-(4-chlorophenyl)-4-[4-(4-methylphenyl)-3,5-dioxopyrazolidin-1-yl]penta-2,4-dienenitrile (CID 177483266) is (2Z)-2-(4-chlorophenyl)-4-[4-(4-methylphenyl)-3,5-dioxopyrazolidin-1-yl]penta-2,4-dienenitrile.
What is the SMILES notation for (2Z)-2-(4-chlorophenyl)-4-[4-(4-methylphenyl)-3,5-dioxopyrazolidin-1-yl]penta-2,4-dienenitrile?
The canonical SMILES for (2Z)-2-(4-chlorophenyl)-4-[4-(4-methylphenyl)-3,5-dioxopyrazolidin-1-yl]penta-2,4-dienenitrile is C=C(/C=C(\C#N)c1ccc(Cl)cc1)N1NC(=O)C(c2ccc(C)cc2)C1=O.
What is the InChIKey of (2Z)-2-(4-chlorophenyl)-4-[4-(4-methylphenyl)-3,5-dioxopyrazolidin-1-yl]penta-2,4-dienenitrile?
The InChIKey is POYHBCPOAILFRK-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c1-13-3-5-16(6-4-13)19-20(26)24-25(21(19)27)14(2)11-17(12-23)15-7-9-18(22)10-8-15/h3-11,19H,2H2,1H3,(H,24,26)/b17-11+.
What are the key properties of (2Z)-2-(4-chlorophenyl)-4-[4-(4-methylphenyl)-3,5-dioxopyrazolidin-1-yl]penta-2,4-dienenitrile?
(2Z)-2-(4-chlorophenyl)-4-[4-(4-methylphenyl)-3,5-dioxopyrazolidin-1-yl]penta-2,4-dienenitrile has a molecular weight of 377.83 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(4-chlorophenyl)-4-[4-(4-methylphenyl)-3,5-dioxopyrazolidin-1-yl]penta-2,4-dienenitrile is sourced from PubChem (CID 177483266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).