N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;deuterio(fluoro)methane

C25H25Cl2FN8O2 — CID 162174674

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;deuterio(fluoro)methane

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;deuterio(fluoro)methane (PubChem CID 162174674) has the molecular formula C25H25Cl2FN8O2 and a molecular weight of 560.44 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;deuterio(fluoro)methane.

Molecular Properties

• Compound Name: N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;deuterio(fluoro)methane
• PubChem CID: 162174674
• Molecular Formula: C25H25Cl2FN8O2
• Molecular Weight: 560.44 g/mol
• Exact Mass: 559.15
• IUPAC Name: N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;deuterio(fluoro)methane
• SMILES: C=CC(=O)N(CC)c1cn(-c2cccnc2)nc1Cl.C=CC(=O)Nc1cn(-c2cccnc2)nc1Cl.[2H]CF
• InChI: InChI=1S/C13H13ClN4O.C11H9ClN4O.CH3F/c1-3-12(19)17(4-2)11-9-18(16-13(11)14)10-6-5-7-15-8-10;1-2-10(17)14-9-7-16(15-11(9)12)8-4-3-5-13-6-8;1-2/h3,5-9H,1,4H2,2H3;2-7H,1H2,(H,14,17);1H3/i;;1D
• InChIKey: ZOFRDOBZABXOAN-PRQZKWGPSA-N
• XLogP: 5.09
• TPSA: 110.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.44
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;deuterio(fluoro)methane?

The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;deuterio(fluoro)methane (CID 162174674) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;deuterio(fluoro)methane.

What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;deuterio(fluoro)methane?

The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;deuterio(fluoro)methane is C=CC(=O)N(CC)c1cn(-c2cccnc2)nc1Cl.C=CC(=O)Nc1cn(-c2cccnc2)nc1Cl.[2H]CF.

What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;deuterio(fluoro)methane?

The InChIKey is ZOFRDOBZABXOAN-PRQZKWGPSA-N. The full InChI is InChI=1S/C13H13ClN4O.C11H9ClN4O.CH3F/c1-3-12(19)17(4-2)11-9-18(16-13(11)14)10-6-5-7-15-8-10;1-2-10(17)14-9-7-16(15-11(9)12)8-4-3-5-13-6-8;1-2/h3,5-9H,1,4H2,2H3;2-7H,1H2,(H,14,17);1H3/i;;1D.

What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;deuterio(fluoro)methane?

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;deuterio(fluoro)methane has a molecular weight of 560.44 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylprop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;deuterio(fluoro)methane is sourced from PubChem (CID 162174674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).