3-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid

C18H20N4O4 — CID 120551882

IUPAC3-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid
SMILESCc1cc(N2CCCC(NC(=O)c3cccc(C(=O)O)c3)C2=O)n(C)n1
InChIInChI=1S/C18H20N4O4/c1-11-9-15(21(2)20-11)22-8-4-7-14(17(22)24)19-16(23)12-5-3-6-13(10-12)18(25)26/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H,19,23)(H,25,26)
InChIKeyZSYRMNAGWIGUPA-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.35
Rot. Bonds4

About 3-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid

3-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid (PubChem CID 120551882) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid
PubChem CID120551882
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name3-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid
SMILESCc1cc(N2CCCC(NC(=O)c3cccc(C(=O)O)c3)C2=O)n(C)n1
InChIInChI=1S/C18H20N4O4/c1-11-9-15(21(2)20-11)22-8-4-7-14(17(22)24)19-16(23)12-5-3-6-13(10-12)18(25)26/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H,19,23)(H,25,26)
InChIKeyZSYRMNAGWIGUPA-UHFFFAOYSA-N
XLogP1.35
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid (CID 120551882) is 3-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid is Cc1cc(N2CCCC(NC(=O)c3cccc(C(=O)O)c3)C2=O)n(C)n1.
What is the InChIKey of 3-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid?
The InChIKey is ZSYRMNAGWIGUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-11-9-15(21(2)20-11)22-8-4-7-14(17(22)24)19-16(23)12-5-3-6-13(10-12)18(25)26/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H,19,23)(H,25,26).
What are the key properties of 3-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid?
3-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid has a molecular weight of 356.38 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,5-dimethylpyrazol-3-yl)-2-oxopiperidin-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 120551882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).