N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide

C41H41Cl3F6N12O3S2 — CID 161244312

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide (PubChem CID 161244312) has the molecular formula C41H41Cl3F6N12O3S2 and a molecular weight of 1034.34 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide.

Molecular Properties

• Compound Name: N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
• PubChem CID: 161244312
• Molecular Formula: C41H41Cl3F6N12O3S2
• Molecular Weight: 1034.34 g/mol
• Exact Mass: 1032.18
• IUPAC Name: N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide
• SMILES: C=CC(=O)Nc1cn(-c2cccnc2)nc1Cl.CCN(C(=O)CCSCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.O=C(CCSCCC(F)(F)F)Nc1cn(-c2cccnc2)nc1Cl
• InChI: InChI=1S/C16H18ClF3N4OS.C14H14ClF3N4OS.C11H9ClN4O/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;15-13-11(9-22(21-13)10-2-1-5-19-8-10)20-12(23)3-6-24-7-4-14(16,17)18;1-2-10(17)14-9-7-16(15-11(9)12)8-4-3-5-13-6-8/h3-4,7,10-11H,2,5-6,8-9H2,1H3;1-2,5,8-9H,3-4,6-7H2,(H,20,23);2-7H,1H2,(H,14,17)
• InChIKey: VAKSJSUHGWKJFE-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 170.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.34
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?

The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide (CID 161244312) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide.

What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?

The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide is C=CC(=O)Nc1cn(-c2cccnc2)nc1Cl.CCN(C(=O)CCSCCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.O=C(CCSCCC(F)(F)F)Nc1cn(-c2cccnc2)nc1Cl.

What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?

The InChIKey is VAKSJSUHGWKJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF3N4OS.C14H14ClF3N4OS.C11H9ClN4O/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;15-13-11(9-22(21-13)10-2-1-5-19-8-10)20-12(23)3-6-24-7-4-14(16,17)18;1-2-10(17)14-9-7-16(15-11(9)12)8-4-3-5-13-6-8/h3-4,7,10-11H,2,5-6,8-9H2,1H3;1-2,5,8-9H,3-4,6-7H2,(H,20,23);2-7H,1H2,(H,14,17).

What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide?

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide has a molecular weight of 1034.34 g/mol, XLogP of 10.33, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)prop-2-enamide;N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-3-(3,3,3-trifluoropropylsulfanyl)propanamide is sourced from PubChem (CID 161244312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).