3-[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]benzoic acid

C21H25N3O4 — CID 72861321

IUPAC3-[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]benzoic acid
SMILESCC(=O)c1c(C)nn(CC(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)c1C
InChIInChI=1S/C21H25N3O4/c1-13-20(15(3)25)14(2)24(22-13)12-19(26)23-9-5-8-18(11-23)16-6-4-7-17(10-16)21(27)28/h4,6-7,10,18H,5,8-9,11-12H2,1-3H3,(H,27,28)
InChIKeyXCYJEZGFIDAYPV-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.81
Rot. Bonds5

About 3-[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]benzoic acid

3-[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]benzoic acid (PubChem CID 72861321) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]benzoic acid
PubChem CID72861321
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name3-[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]benzoic acid
SMILESCC(=O)c1c(C)nn(CC(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)c1C
InChIInChI=1S/C21H25N3O4/c1-13-20(15(3)25)14(2)24(22-13)12-19(26)23-9-5-8-18(11-23)16-6-4-7-17(10-16)21(27)28/h4,6-7,10,18H,5,8-9,11-12H2,1-3H3,(H,27,28)
InChIKeyXCYJEZGFIDAYPV-UHFFFAOYSA-N
XLogP2.81
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]benzoic acid (CID 72861321) is 3-[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]benzoic acid is CC(=O)c1c(C)nn(CC(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)c1C.
What is the InChIKey of 3-[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]benzoic acid?
The InChIKey is XCYJEZGFIDAYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13-20(15(3)25)14(2)24(22-13)12-19(26)23-9-5-8-18(11-23)16-6-4-7-17(10-16)21(27)28/h4,6-7,10,18H,5,8-9,11-12H2,1-3H3,(H,27,28).
What are the key properties of 3-[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]benzoic acid?
3-[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]benzoic acid has a molecular weight of 383.45 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72861321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).