6-(2-ethylpyrazol-3-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylic acid

C23H21N5O4 — CID 123752350

IUPAC6-(2-ethylpyrazol-3-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylic acid
SMILESCCn1nccc1-c1cc(C(=O)O)nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C23H21N5O4/c1-3-28-19(8-11-24-28)17-14-18(21(29)30)26-20(25-17)16-6-4-5-15(13-16)7-9-23(32)10-12-27(2)22(23)31/h4-6,8,11,13-14,32H,3,10,12H2,1-2H3,(H,29,30)
InChIKeyMQVGHQDMOHSCKQ-UHFFFAOYSA-N
MW431.45 g/mol
LogP1.67
Rot. Bonds4

About 6-(2-ethylpyrazol-3-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylic acid

6-(2-ethylpyrazol-3-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylic acid (PubChem CID 123752350) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 6-(2-ethylpyrazol-3-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(2-ethylpyrazol-3-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylic acid
PubChem CID123752350
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name6-(2-ethylpyrazol-3-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylic acid
SMILESCCn1nccc1-c1cc(C(=O)O)nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1
InChIInChI=1S/C23H21N5O4/c1-3-28-19(8-11-24-28)17-14-18(21(29)30)26-20(25-17)16-6-4-5-15(13-16)7-9-23(32)10-12-27(2)22(23)31/h4-6,8,11,13-14,32H,3,10,12H2,1-2H3,(H,29,30)
InChIKeyMQVGHQDMOHSCKQ-UHFFFAOYSA-N
XLogP1.67
TPSA121.44 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 ≤ 51.67
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 6-(2-ethylpyrazol-3-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-(2-ethylpyrazol-3-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylic acid (CID 123752350) is 6-(2-ethylpyrazol-3-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(2-ethylpyrazol-3-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(2-ethylpyrazol-3-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylic acid is CCn1nccc1-c1cc(C(=O)O)nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)n1.
What is the InChIKey of 6-(2-ethylpyrazol-3-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylic acid?
The InChIKey is MQVGHQDMOHSCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-3-28-19(8-11-24-28)17-14-18(21(29)30)26-20(25-17)16-6-4-5-15(13-16)7-9-23(32)10-12-27(2)22(23)31/h4-6,8,11,13-14,32H,3,10,12H2,1-2H3,(H,29,30).
What are the key properties of 6-(2-ethylpyrazol-3-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylic acid?
6-(2-ethylpyrazol-3-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylic acid has a molecular weight of 431.45 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethylpyrazol-3-yl)-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 123752350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).