3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide

C26H29Cl2F3N8OS — CID 158762998

About 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide

3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide (PubChem CID 158762998) has the molecular formula C26H29Cl2F3N8OS and a molecular weight of 629.54 g/mol. Its IUPAC name is 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide.

Molecular Properties

• Compound Name: 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
• PubChem CID: 158762998
• Molecular Formula: C26H29Cl2F3N8OS
• Molecular Weight: 629.54 g/mol
• Exact Mass: 628.15
• IUPAC Name: 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
• SMILES: CCN(C(=O)CCSCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CCNc1cn(-c2cccnc2)nc1Cl
• InChI: InChI=1S/C16H18ClF3N4OS.C10H11ClN4/c1-2-23(14(25)5-8-26-9-6-16(18,19)20)13-11-24(22-15(13)17)12-4-3-7-21-10-12;1-2-13-9-7-15(14-10(9)11)8-4-3-5-12-6-8/h3-4,7,10-11H,2,5-6,8-9H2,1H3;3-7,13H,2H2,1H3
• InChIKey: IOXDMPRDPJYQMB-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 93.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.54
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?

The IUPAC name of 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide (CID 158762998) is 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide.

What is the SMILES notation for 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?

The canonical SMILES for 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide is CCN(C(=O)CCSCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.CCNc1cn(-c2cccnc2)nc1Cl.

What is the InChIKey of 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?

The InChIKey is IOXDMPRDPJYQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4OS.C10H11ClN4/c1-2-23(14(25)5-8-26-9-6-16(18,19)20)13-11-24(22-15(13)17)12-4-3-7-21-10-12;1-2-13-9-7-15(14-10(9)11)8-4-3-5-12-6-8/h3-4,7,10-11H,2,5-6,8-9H2,1H3;3-7,13H,2H2,1H3.

What are the key properties of 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide?

3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide has a molecular weight of 629.54 g/mol, XLogP of 6.70, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-ethyl-1-pyridin-3-ylpyrazol-4-amine;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide is sourced from PubChem (CID 158762998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).