(5,6-dimethyl-3-pyridinyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone

C17H22N4O2 — CID 135096835

About (5,6-dimethyl-3-pyridinyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone

(5,6-dimethyl-3-pyridinyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 135096835) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (5,6-dimethyl-3-pyridinyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (5,6-dimethyl-3-pyridinyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
• PubChem CID: 135096835
• Molecular Formula: C17H22N4O2
• Molecular Weight: 314.39 g/mol
• Exact Mass: 314.17
• IUPAC Name: (5,6-dimethyl-3-pyridinyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone
• SMILES: Cc1cc(C[C@@H]2CN(C(=O)c3cnc(C)c(C)c3)C[C@H]2O)n[nH]1
• InChI: InChI=1S/C17H22N4O2/c1-10-4-13(7-18-12(10)3)17(23)21-8-14(16(22)9-21)6-15-5-11(2)19-20-15/h4-5,7,14,16,22H,6,8-9H2,1-3H3,(H,19,20)/t14-,16-/m1/s1
• InChIKey: BBTBBDJIAKORGU-GDBMZVCRSA-N
• XLogP: 1.41
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.39
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-3-pyridinyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone?

The IUPAC name of (5,6-dimethyl-3-pyridinyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone (CID 135096835) is (5,6-dimethyl-3-pyridinyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (5,6-dimethyl-3-pyridinyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for (5,6-dimethyl-3-pyridinyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone is Cc1cc(C[C@@H]2CN(C(=O)c3cnc(C)c(C)c3)C[C@H]2O)n[nH]1.

What is the InChIKey of (5,6-dimethyl-3-pyridinyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone?

The InChIKey is BBTBBDJIAKORGU-GDBMZVCRSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-10-4-13(7-18-12(10)3)17(23)21-8-14(16(22)9-21)6-15-5-11(2)19-20-15/h4-5,7,14,16,22H,6,8-9H2,1-3H3,(H,19,20)/t14-,16-/m1/s1.

What are the key properties of (5,6-dimethyl-3-pyridinyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone?

(5,6-dimethyl-3-pyridinyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 314.39 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5,6-dimethyl-3-pyridinyl)-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 135096835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).