(5-ethyl-1H-pyrazol-4-yl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone

C20H28N6O — CID 95862072

About (5-ethyl-1H-pyrazol-4-yl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone

(5-ethyl-1H-pyrazol-4-yl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone (PubChem CID 95862072) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is (5-ethyl-1H-pyrazol-4-yl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (5-ethyl-1H-pyrazol-4-yl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
• PubChem CID: 95862072
• Molecular Formula: C20H28N6O
• Molecular Weight: 368.49 g/mol
• Exact Mass: 368.23
• IUPAC Name: (5-ethyl-1H-pyrazol-4-yl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
• SMILES: CCc1[nH]ncc1C(=O)N1CCC[C@H](c2cc(N3CCCC3)nc(C)n2)C1
• InChI: InChI=1S/C20H28N6O/c1-3-17-16(12-21-24-17)20(27)26-10-6-7-15(13-26)18-11-19(23-14(2)22-18)25-8-4-5-9-25/h11-12,15H,3-10,13H2,1-2H3,(H,21,24)/t15-/m0/s1
• InChIKey: KRHVCSNGBHUNNJ-HNNXBMFYSA-N
• XLogP: 2.69
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.49
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-1H-pyrazol-4-yl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone?

The IUPAC name of (5-ethyl-1H-pyrazol-4-yl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone (CID 95862072) is (5-ethyl-1H-pyrazol-4-yl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone.

What is the SMILES notation for (5-ethyl-1H-pyrazol-4-yl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone?

The canonical SMILES for (5-ethyl-1H-pyrazol-4-yl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone is CCc1[nH]ncc1C(=O)N1CCC[C@H](c2cc(N3CCCC3)nc(C)n2)C1.

What is the InChIKey of (5-ethyl-1H-pyrazol-4-yl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone?

The InChIKey is KRHVCSNGBHUNNJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N6O/c1-3-17-16(12-21-24-17)20(27)26-10-6-7-15(13-26)18-11-19(23-14(2)22-18)25-8-4-5-9-25/h11-12,15H,3-10,13H2,1-2H3,(H,21,24)/t15-/m0/s1.

What are the key properties of (5-ethyl-1H-pyrazol-4-yl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone?

(5-ethyl-1H-pyrazol-4-yl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone has a molecular weight of 368.49 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5-ethyl-1H-pyrazol-4-yl)-[(3S)-3-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 95862072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).