[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate

C25H27N5O3 — CID 5145457

IUPAC[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
SMILESCc1c(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2cccnc2)cnn1-c1ccccc1
InChIInChI=1S/C25H27N5O3/c1-17-20(16-27-30(17)19-10-5-4-6-11-19)23(31)21-22(18-9-7-12-26-15-18)29(25(33)24(21)32)14-8-13-28(2)3/h4-7,9-12,15-16,22,31H,8,13-14H2,1-3H3
InChIKeyXYSNMVDDCBZGBE-UHFFFAOYSA-N
MW445.52 g/mol
LogP0.33
Rot. Bonds7

About [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate

[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate (PubChem CID 5145457) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate.

Molecular Properties

Compound Name[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
PubChem CID5145457
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
SMILESCc1c(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2cccnc2)cnn1-c1ccccc1
InChIInChI=1S/C25H27N5O3/c1-17-20(16-27-30(17)19-10-5-4-6-11-19)23(31)21-22(18-9-7-12-26-15-18)29(25(33)24(21)32)14-8-13-28(2)3/h4-7,9-12,15-16,22,31H,8,13-14H2,1-3H3
InChIKeyXYSNMVDDCBZGBE-UHFFFAOYSA-N
XLogP0.33
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 50.33
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

(E)-[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
CID 6141946
(E)-[2-(4-bromophenyl)-1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
CID 6155190
(4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate
CID 3973356
(4E)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6273864
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate
CID 4921041
(E)-(5-methyl-1-phenylpyrazol-4-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 6376906
3-[(5R)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 6964370
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98377451
(E)-[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
CID 6307281
[2-(3-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate
CID 5227494
3-[(5S)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 7394417
3-[(4Z,5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 7072329

Frequently Asked Questions

What is the IUPAC name of [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate?
The IUPAC name of [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate (CID 5145457) is [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate.
What is the SMILES notation for [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate?
The canonical SMILES for [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate is Cc1c(C([O-])=C2C(=O)C(=O)N(CCC[NH+](C)C)C2c2cccnc2)cnn1-c1ccccc1.
What is the InChIKey of [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate?
The InChIKey is XYSNMVDDCBZGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-17-20(16-27-30(17)19-10-5-4-6-11-19)23(31)21-22(18-9-7-12-26-15-18)29(25(33)24(21)32)14-8-13-28(2)3/h4-7,9-12,15-16,22,31H,8,13-14H2,1-3H3.
What are the key properties of [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate?
[1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate has a molecular weight of 445.52 g/mol, XLogP of 0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylazaniumyl)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-(5-methyl-1-phenylpyrazol-4-yl)methanolate is sourced from PubChem (CID 5145457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).