(4Z)-1-[3-(diethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione

C26H30N4O4 — CID 42952191

IUPAC(4Z)-1-[3-(diethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)/C(=C(\O)c2cnn(-c3ccccc3)c2C)C1c1ccco1
InChIInChI=1S/C26H30N4O4/c1-4-28(5-2)14-10-15-29-23(21-13-9-16-34-21)22(25(32)26(29)33)24(31)20-17-27-30(18(20)3)19-11-7-6-8-12-19/h6-9,11-13,16-17,23,31H,4-5,10,14-15H2,1-3H3/b24-22-
InChIKeyMCPMAHBNFFSLCF-GYHWCHFESA-N
MW462.55 g/mol
LogP3.93
Rot. Bonds9

About (4Z)-1-[3-(diethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-[3-(diethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 42952191) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is (4Z)-1-[3-(diethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[3-(diethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID42952191
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name(4Z)-1-[3-(diethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)/C(=C(\O)c2cnn(-c3ccccc3)c2C)C1c1ccco1
InChIInChI=1S/C26H30N4O4/c1-4-28(5-2)14-10-15-29-23(21-13-9-16-34-21)22(25(32)26(29)33)24(31)20-17-27-30(18(20)3)19-11-7-6-8-12-19/h6-9,11-13,16-17,23,31H,4-5,10,14-15H2,1-3H3/b24-22-
InChIKeyMCPMAHBNFFSLCF-GYHWCHFESA-N
XLogP3.93
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6318183
1-[3-(diethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5267083
(4Z)-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6072672
1-[3-(diethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5267154
(4E,5R)-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98387442
(4E)-1-[3-(diethylamino)propyl]-5-(2,3-dimethoxyphenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6318178
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 40994507
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98377451
5-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 5267216
1-[2-(diethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2950984
1-[3-(diethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 3448578
(5S)-1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 1287440

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[3-(diethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[3-(diethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione (CID 42952191) is (4Z)-1-[3-(diethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[3-(diethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[3-(diethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)/C(=C(\O)c2cnn(-c3ccccc3)c2C)C1c1ccco1.
What is the InChIKey of (4Z)-1-[3-(diethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is MCPMAHBNFFSLCF-GYHWCHFESA-N. The full InChI is InChI=1S/C26H30N4O4/c1-4-28(5-2)14-10-15-29-23(21-13-9-16-34-21)22(25(32)26(29)33)24(31)20-17-27-30(18(20)3)19-11-7-6-8-12-19/h6-9,11-13,16-17,23,31H,4-5,10,14-15H2,1-3H3/b24-22-.
What are the key properties of (4Z)-1-[3-(diethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-[3-(diethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 462.55 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[3-(diethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 42952191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).