(E)-3-(4-nitrophenyl)-1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one

C21H23N5O4 — CID 117055030

About (E)-3-(4-nitrophenyl)-1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-nitrophenyl)-1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 117055030) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(4-nitrophenyl)-1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 117055030
• Molecular Formula: C21H23N5O4
• Molecular Weight: 409.45 g/mol
• Exact Mass: 409.18
• IUPAC Name: (E)-3-(4-nitrophenyl)-1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1
• InChI: InChI=1S/C21H23N5O4/c27-20(9-6-16-4-7-17(8-5-16)26(29)30)23-11-13-24(14-12-23)21(28)19-15-18-3-1-2-10-25(18)22-19/h4-9,15H,1-3,10-14H2/b9-6+
• InChIKey: MEKKPRDJEOEFFP-RMKNXTFCSA-N
• XLogP: 2.13
• TPSA: 101.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.45
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-3-(4-nitrophenyl)-1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(4-nitrophenyl)-1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one (CID 117055030) is (E)-3-(4-nitrophenyl)-1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(4-nitrophenyl)-1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(4-nitrophenyl)-1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1.

What is the InChIKey of (E)-3-(4-nitrophenyl)-1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is MEKKPRDJEOEFFP-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H23N5O4/c27-20(9-6-16-4-7-17(8-5-16)26(29)30)23-11-13-24(14-12-23)21(28)19-15-18-3-1-2-10-25(18)22-19/h4-9,15H,1-3,10-14H2/b9-6+.

What are the key properties of (E)-3-(4-nitrophenyl)-1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one?

(E)-3-(4-nitrophenyl)-1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 409.45 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-nitrophenyl)-1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 117055030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).