(5Z)-5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione

C27H21ClN4O2 — CID 6135623

IUPAC(5Z)-5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione
SMILESO=C1N/C(=C\c2cn(Cc3ccccc3)nc2-c2ccccc2)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H21ClN4O2/c28-23-13-11-20(12-14-23)17-32-26(33)24(29-27(32)34)15-22-18-31(16-19-7-3-1-4-8-19)30-25(22)21-9-5-2-6-10-21/h1-15,18H,16-17H2,(H,29,34)/b24-15-
InChIKeyXJLVSIZYGOJXNC-IWIPYMOSSA-N
MW468.94 g/mol
LogP5.34
Rot. Bonds6

About (5Z)-5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione

(5Z)-5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 6135623) has the molecular formula C27H21ClN4O2 and a molecular weight of 468.94 g/mol. Its IUPAC name is (5Z)-5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione
PubChem CID6135623
Molecular FormulaC27H21ClN4O2
Molecular Weight468.94 g/mol
Exact Mass468.14
IUPAC Name(5Z)-5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione
SMILESO=C1N/C(=C\c2cn(Cc3ccccc3)nc2-c2ccccc2)C(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C27H21ClN4O2/c28-23-13-11-20(12-14-23)17-32-26(33)24(29-27(32)34)15-22-18-31(16-19-7-3-1-4-8-19)30-25(22)21-9-5-2-6-10-21/h1-15,18H,16-17H2,(H,29,34)/b24-15-
InChIKeyXJLVSIZYGOJXNC-IWIPYMOSSA-N
XLogP5.34
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione (CID 6135623) is (5Z)-5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione is O=C1N/C(=C\c2cn(Cc3ccccc3)nc2-c2ccccc2)C(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of (5Z)-5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is XJLVSIZYGOJXNC-IWIPYMOSSA-N. The full InChI is InChI=1S/C27H21ClN4O2/c28-23-13-11-20(12-14-23)17-32-26(33)24(29-27(32)34)15-22-18-31(16-19-7-3-1-4-8-19)30-25(22)21-9-5-2-6-10-21/h1-15,18H,16-17H2,(H,29,34)/b24-15-.
What are the key properties of (5Z)-5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione?
(5Z)-5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 468.94 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 6135623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).