5-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,3-dihydropyrrole-4-carboxylic acid

C11H13N3O3 — CID 96595886

IUPAC5-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,3-dihydropyrrole-4-carboxylic acid
SMILESCc1[nH]ncc1CCC1=C(C(=O)O)CC(=O)N1
InChIInChI=1S/C11H13N3O3/c1-6-7(5-12-14-6)2-3-9-8(11(16)17)4-10(15)13-9/h5H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17)
InChIKeyCNIKTIFIOLOPAO-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.51
Rot. Bonds4

About 5-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,3-dihydropyrrole-4-carboxylic acid

5-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,3-dihydropyrrole-4-carboxylic acid (PubChem CID 96595886) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 5-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,3-dihydropyrrole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,3-dihydropyrrole-4-carboxylic acid
PubChem CID96595886
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name5-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,3-dihydropyrrole-4-carboxylic acid
SMILESCc1[nH]ncc1CCC1=C(C(=O)O)CC(=O)N1
InChIInChI=1S/C11H13N3O3/c1-6-7(5-12-14-6)2-3-9-8(11(16)17)4-10(15)13-9/h5H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17)
InChIKeyCNIKTIFIOLOPAO-UHFFFAOYSA-N
XLogP0.51
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,3-dihydropyrrole-4-carboxylic acid?
The IUPAC name of 5-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,3-dihydropyrrole-4-carboxylic acid (CID 96595886) is 5-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,3-dihydropyrrole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,3-dihydropyrrole-4-carboxylic acid?
The canonical SMILES for 5-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,3-dihydropyrrole-4-carboxylic acid is Cc1[nH]ncc1CCC1=C(C(=O)O)CC(=O)N1.
What is the InChIKey of 5-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,3-dihydropyrrole-4-carboxylic acid?
The InChIKey is CNIKTIFIOLOPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-6-7(5-12-14-6)2-3-9-8(11(16)17)4-10(15)13-9/h5H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17).
What are the key properties of 5-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,3-dihydropyrrole-4-carboxylic acid?
5-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,3-dihydropyrrole-4-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-methyl-1H-pyrazol-4-yl)ethyl]-2-oxo-1,3-dihydropyrrole-4-carboxylic acid is sourced from PubChem (CID 96595886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).