3-[(3R)-1-[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid

C21H29N5O3 — CID 124681902

About 3-[(3R)-1-[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid

3-[(3R)-1-[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid (PubChem CID 124681902) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is 3-[(3R)-1-[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R)-1-[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid
• PubChem CID: 124681902
• Molecular Formula: C21H29N5O3
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.23
• IUPAC Name: 3-[(3R)-1-[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid
• SMILES: Cc1cc(C)nc(-n2cc(C(=O)N3CCC[C@H](CCC(=O)O)C3)c(C(C)C)n2)n1
• InChI: InChI=1S/C21H29N5O3/c1-13(2)19-17(12-26(24-19)21-22-14(3)10-15(4)23-21)20(29)25-9-5-6-16(11-25)7-8-18(27)28/h10,12-13,16H,5-9,11H2,1-4H3,(H,27,28)/t16-/m1/s1
• InChIKey: UPSRQSFJBXTEHH-MRXNPFEDSA-N
• XLogP: 3.12
• TPSA: 101.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3R)-1-[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid (CID 124681902) is 3-[(3R)-1-[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3R)-1-[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3R)-1-[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid is Cc1cc(C)nc(-n2cc(C(=O)N3CCC[C@H](CCC(=O)O)C3)c(C(C)C)n2)n1.

What is the InChIKey of 3-[(3R)-1-[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid?

The InChIKey is UPSRQSFJBXTEHH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-13(2)19-17(12-26(24-19)21-22-14(3)10-15(4)23-21)20(29)25-9-5-6-16(11-25)7-8-18(27)28/h10,12-13,16H,5-9,11H2,1-4H3,(H,27,28)/t16-/m1/s1.

What are the key properties of 3-[(3R)-1-[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid?

3-[(3R)-1-[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid has a molecular weight of 399.50 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-1-[1-(4,6-dimethylpyrimidin-2-yl)-3-propan-2-ylpyrazole-4-carbonyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124681902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).