3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid

C21H27N3O3 — CID 97200814

About 3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid

3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid (PubChem CID 97200814) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid
• PubChem CID: 97200814
• Molecular Formula: C21H27N3O3
• Molecular Weight: 369.47 g/mol
• Exact Mass: 369.21
• IUPAC Name: 3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid
• SMILES: Cc1nn(C)c(C)c1CCC(=O)N1CCC[C@H](c2cccc(C(=O)O)c2)C1
• InChI: InChI=1S/C21H27N3O3/c1-14-19(15(2)23(3)22-14)9-10-20(25)24-11-5-8-18(13-24)16-6-4-7-17(12-16)21(26)27/h4,6-7,12,18H,5,8-11,13H2,1-3H3,(H,26,27)/t18-/m0/s1
• InChIKey: QGPJOGKGAXUGMK-SFHVURJKSA-N
• XLogP: 3.07
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.47
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid?

The IUPAC name of 3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid (CID 97200814) is 3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid.

What is the SMILES notation for 3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid?

The canonical SMILES for 3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid is Cc1nn(C)c(C)c1CCC(=O)N1CCC[C@H](c2cccc(C(=O)O)c2)C1.

What is the InChIKey of 3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid?

The InChIKey is QGPJOGKGAXUGMK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14-19(15(2)23(3)22-14)9-10-20(25)24-11-5-8-18(13-24)16-6-4-7-17(12-16)21(26)27/h4,6-7,12,18H,5,8-11,13H2,1-3H3,(H,26,27)/t18-/m0/s1.

What are the key properties of 3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid?

3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid has a molecular weight of 369.47 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97200814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).