3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride

C15H26ClN5O3 — CID 119546989

About 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 119546989) has the molecular formula C15H26ClN5O3 and a molecular weight of 359.86 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
• PubChem CID: 119546989
• Molecular Formula: C15H26ClN5O3
• Molecular Weight: 359.86 g/mol
• Exact Mass: 359.17
• IUPAC Name: 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
• SMILES: CNCC1CCN(C(=O)CCn2nc(C)c([N+](=O)[O-])c2C)CC1.Cl
• InChI: InChI=1S/C15H25N5O3.ClH/c1-11-15(20(22)23)12(2)19(17-11)9-6-14(21)18-7-4-13(5-8-18)10-16-3;/h13,16H,4-10H2,1-3H3;1H
• InChIKey: NIYFQHGPUGIYAP-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 93.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.86
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride?

The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride (CID 119546989) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride.

What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride?

The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride is CNCC1CCN(C(=O)CCn2nc(C)c([N+](=O)[O-])c2C)CC1.Cl.

What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride?

The InChIKey is NIYFQHGPUGIYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3.ClH/c1-11-15(20(22)23)12(2)19(17-11)9-6-14(21)18-7-4-13(5-8-18)10-16-3;/h13,16H,4-10H2,1-3H3;1H.

What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride?

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 359.86 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 119546989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).