(4Z)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

C20H21N3O3 — CID 6386947

IUPAC(4Z)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(N2CCCCCC2)o1
InChIInChI=1S/C20H21N3O3/c24-19-17(20(25)23(21-19)15-8-4-3-5-9-15)14-16-10-11-18(26-16)22-12-6-1-2-7-13-22/h3-5,8-11,14H,1-2,6-7,12-13H2,(H,21,24)/b17-14-
InChIKeyOBBKZPVAGZOJON-VKAVYKQESA-N
MW351.41 g/mol
LogP3.12
Rot. Bonds3

About (4Z)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4Z)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 6386947) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (4Z)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4Z)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID6386947
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(4Z)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(N2CCCCCC2)o1
InChIInChI=1S/C20H21N3O3/c24-19-17(20(25)23(21-19)15-8-4-3-5-9-15)14-16-10-11-18(26-16)22-12-6-1-2-7-13-22/h3-5,8-11,14H,1-2,6-7,12-13H2,(H,21,24)/b17-14-
InChIKeyOBBKZPVAGZOJON-VKAVYKQESA-N
XLogP3.12
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4Z)-1-phenyl-4-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
CID 6368616
1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1344352
(5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126023642
1-(4-fluorophenyl)-4-[(5-phenylfuran-2-yl)methylidene]pyrazolidine-3,5-dione
CID 880464
5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 985205
(4Z)-4-[[5-(3-chloro-2-methylphenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 1342993
1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 880443
(5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2276834
(5Z)-1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2289438
1-(1,3-benzodioxol-5-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1271427
5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126027637
(5E)-1-(3,4-dichlorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6513456

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4Z)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 6386947) is (4Z)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4Z)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4Z)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(N2CCCCCC2)o1.
What is the InChIKey of (4Z)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is OBBKZPVAGZOJON-VKAVYKQESA-N. The full InChI is InChI=1S/C20H21N3O3/c24-19-17(20(25)23(21-19)15-8-4-3-5-9-15)14-16-10-11-18(26-16)22-12-6-1-2-7-13-22/h3-5,8-11,14H,1-2,6-7,12-13H2,(H,21,24)/b17-14-.
What are the key properties of (4Z)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4Z)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 351.41 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 6386947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).