ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1H-pyrazol-5-yl)pyrimidine-4-carboxylate

C23H21N5O4 — CID 123173616

IUPACethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1H-pyrazol-5-yl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccn[nH]2)nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C23H21N5O4/c1-3-32-21(29)19-14-18(17-8-11-24-27-17)25-20(26-19)16-6-4-5-15(13-16)7-9-23(31)10-12-28(2)22(23)30/h4-6,8,11,13-14,31H,3,10,12H2,1-2H3,(H,24,27)
InChIKeyXRJSTMIXHWWGIM-UHFFFAOYSA-N
MW431.45 g/mol
LogP1.66
Rot. Bonds4

About ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1H-pyrazol-5-yl)pyrimidine-4-carboxylate

ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1H-pyrazol-5-yl)pyrimidine-4-carboxylate (PubChem CID 123173616) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1H-pyrazol-5-yl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1H-pyrazol-5-yl)pyrimidine-4-carboxylate
PubChem CID123173616
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Nameethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1H-pyrazol-5-yl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccn[nH]2)nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C23H21N5O4/c1-3-32-21(29)19-14-18(17-8-11-24-27-17)25-20(26-19)16-6-4-5-15(13-16)7-9-23(31)10-12-28(2)22(23)30/h4-6,8,11,13-14,31H,3,10,12H2,1-2H3,(H,24,27)
InChIKeyXRJSTMIXHWWGIM-UHFFFAOYSA-N
XLogP1.66
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1H-pyrazol-5-yl)pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1H-pyrazol-5-yl)pyrimidine-4-carboxylate (CID 123173616) is ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1H-pyrazol-5-yl)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1H-pyrazol-5-yl)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1H-pyrazol-5-yl)pyrimidine-4-carboxylate is CCOC(=O)c1cc(-c2ccn[nH]2)nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1.
What is the InChIKey of ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1H-pyrazol-5-yl)pyrimidine-4-carboxylate?
The InChIKey is XRJSTMIXHWWGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-3-32-21(29)19-14-18(17-8-11-24-27-17)25-20(26-19)16-6-4-5-15(13-16)7-9-23(31)10-12-28(2)22(23)30/h4-6,8,11,13-14,31H,3,10,12H2,1-2H3,(H,24,27).
What are the key properties of ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1H-pyrazol-5-yl)pyrimidine-4-carboxylate?
ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1H-pyrazol-5-yl)pyrimidine-4-carboxylate has a molecular weight of 431.45 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(1H-pyrazol-5-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 123173616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).