ethyl 2-(3-ethynylphenyl)-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one

C24H25N5O4 — CID 144794125

IUPACethyl 2-(3-ethynylphenyl)-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1cccc(-c2nc(C(=O)OCC)cc(-c3ccn(C)n3)n2)c1.CN1CCC(O)C1=O
InChIInChI=1S/C19H16N4O2.C5H9NO2/c1-4-13-7-6-8-14(11-13)18-20-16(15-9-10-23(3)22-15)12-17(21-18)19(24)25-5-2;1-6-3-2-4(7)5(6)8/h1,6-12H,5H2,2-3H3;4,7H,2-3H2,1H3
InChIKeyVHRJQXUXXVWSIQ-UHFFFAOYSA-N
MW447.50 g/mol
LogP1.91
Rot. Bonds4

About ethyl 2-(3-ethynylphenyl)-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one

ethyl 2-(3-ethynylphenyl)-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 144794125) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is ethyl 2-(3-ethynylphenyl)-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Nameethyl 2-(3-ethynylphenyl)-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID144794125
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Nameethyl 2-(3-ethynylphenyl)-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one
SMILESC#Cc1cccc(-c2nc(C(=O)OCC)cc(-c3ccn(C)n3)n2)c1.CN1CCC(O)C1=O
InChIInChI=1S/C19H16N4O2.C5H9NO2/c1-4-13-7-6-8-14(11-13)18-20-16(15-9-10-23(3)22-15)12-17(21-18)19(24)25-5-2;1-6-3-2-4(7)5(6)8/h1,6-12H,5H2,2-3H3;4,7H,2-3H2,1H3
InChIKeyVHRJQXUXXVWSIQ-UHFFFAOYSA-N
XLogP1.91
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-(3-ethynylphenyl)-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethynylphenyl)-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of ethyl 2-(3-ethynylphenyl)-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one (CID 144794125) is ethyl 2-(3-ethynylphenyl)-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for ethyl 2-(3-ethynylphenyl)-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for ethyl 2-(3-ethynylphenyl)-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one is C#Cc1cccc(-c2nc(C(=O)OCC)cc(-c3ccn(C)n3)n2)c1.CN1CCC(O)C1=O.
What is the InChIKey of ethyl 2-(3-ethynylphenyl)-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is VHRJQXUXXVWSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2.C5H9NO2/c1-4-13-7-6-8-14(11-13)18-20-16(15-9-10-23(3)22-15)12-17(21-18)19(24)25-5-2;1-6-3-2-4(7)5(6)8/h1,6-12H,5H2,2-3H3;4,7H,2-3H2,1H3.
What are the key properties of ethyl 2-(3-ethynylphenyl)-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one?
ethyl 2-(3-ethynylphenyl)-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 447.50 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethynylphenyl)-6-(1-methylpyrazol-3-yl)pyrimidine-4-carboxylate;3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 144794125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).