3-(benzotriazol-1-yl)-1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]propan-1-one

C19H24N6O — CID 125006402

About 3-(benzotriazol-1-yl)-1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]propan-1-one

3-(benzotriazol-1-yl)-1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 125006402) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(benzotriazol-1-yl)-1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]propan-1-one
• PubChem CID: 125006402
• Molecular Formula: C19H24N6O
• Molecular Weight: 352.44 g/mol
• Exact Mass: 352.20
• IUPAC Name: 3-(benzotriazol-1-yl)-1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]propan-1-one
• SMILES: Cc1cn[nH]c1C[C@@H]1CCCN(C(=O)CCn2nnc3ccccc32)C1
• InChI: InChI=1S/C19H24N6O/c1-14-12-20-21-17(14)11-15-5-4-9-24(13-15)19(26)8-10-25-18-7-3-2-6-16(18)22-23-25/h2-3,6-7,12,15H,4-5,8-11,13H2,1H3,(H,20,21)/t15-/m0/s1
• InChIKey: UFXSFGRGJYYLEA-HNNXBMFYSA-N
• XLogP: 2.33
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.44
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(benzotriazol-1-yl)-1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]propan-1-one (CID 125006402) is 3-(benzotriazol-1-yl)-1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(benzotriazol-1-yl)-1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(benzotriazol-1-yl)-1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]propan-1-one is Cc1cn[nH]c1C[C@@H]1CCCN(C(=O)CCn2nnc3ccccc32)C1.

What is the InChIKey of 3-(benzotriazol-1-yl)-1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]propan-1-one?

The InChIKey is UFXSFGRGJYYLEA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N6O/c1-14-12-20-21-17(14)11-15-5-4-9-24(13-15)19(26)8-10-25-18-7-3-2-6-16(18)22-23-25/h2-3,6-7,12,15H,4-5,8-11,13H2,1H3,(H,20,21)/t15-/m0/s1.

What are the key properties of 3-(benzotriazol-1-yl)-1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]propan-1-one?

3-(benzotriazol-1-yl)-1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 352.44 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(benzotriazol-1-yl)-1-[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 125006402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).