(5S)-1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione

C27H29FN4O3 — CID 1287440

IUPAC(5S)-1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2cnn(-c3ccccc3)c2C)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C27H29FN4O3/c1-4-30(5-2)14-15-31-24(19-10-9-11-20(28)16-19)23(26(34)27(31)35)25(33)22-17-29-32(18(22)3)21-12-7-6-8-13-21/h6-13,16-17,24,33H,4-5,14-15H2,1-3H3/t24-/m0/s1
InChIKeyBIJMHVQBTNQLGY-DEOSSOPVSA-N
MW476.55 g/mol
LogP4.08
Rot. Bonds8

About (5S)-1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione

(5S)-1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 1287440) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is (5S)-1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID1287440
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name(5S)-1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2cnn(-c3ccccc3)c2C)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C27H29FN4O3/c1-4-30(5-2)14-15-31-24(19-10-9-11-20(28)16-19)23(26(34)27(31)35)25(33)22-17-29-32(18(22)3)21-12-7-6-8-13-21/h6-13,16-17,24,33H,4-5,14-15H2,1-3H3/t24-/m0/s1
InChIKeyBIJMHVQBTNQLGY-DEOSSOPVSA-N
XLogP4.08
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4Z)-1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6281746
(5R)-1-[3-(dimethylamino)propyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 40830933
5-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 5267216
1-[3-(diethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5267083
1-[2-(diethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 2950984
(4E)-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6318183
5-(3-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 3764183
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6318001
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98377451
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 98320008
(4Z)-1-[3-(diethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 42952191
(5S)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione
CID 40835819

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione (CID 1287440) is (5S)-1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2cnn(-c3ccccc3)c2C)[C@@H]1c1cccc(F)c1.
What is the InChIKey of (5S)-1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is BIJMHVQBTNQLGY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-4-30(5-2)14-15-31-24(19-10-9-11-20(28)16-19)23(26(34)27(31)35)25(33)22-17-29-32(18(22)3)21-12-7-6-8-13-21/h6-13,16-17,24,33H,4-5,14-15H2,1-3H3/t24-/m0/s1.
What are the key properties of (5S)-1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione?
(5S)-1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 476.55 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-(diethylamino)ethyl]-5-(3-fluorophenyl)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 1287440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).