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;3,3,3-trifluoropropane-1-thiol

C28H28Cl2F6N8O2S2 — CID 162092499

About 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;3,3,3-trifluoropropane-1-thiol

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;3,3,3-trifluoropropane-1-thiol (PubChem CID 162092499) has the molecular formula C28H28Cl2F6N8O2S2 and a molecular weight of 757.61 g/mol. Its IUPAC name is 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;3,3,3-trifluoropropane-1-thiol.

Molecular Properties

• Compound Name: 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;3,3,3-trifluoropropane-1-thiol
• PubChem CID: 162092499
• Molecular Formula: C28H28Cl2F6N8O2S2
• Molecular Weight: 757.61 g/mol
• Exact Mass: 756.11
• IUPAC Name: 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;3,3,3-trifluoropropane-1-thiol
• SMILES: C=CC(=O)Nc1cn(-c2cccnc2)nc1Cl.FC(F)(F)CCS.O=C(CCSCCC(F)(F)F)Nc1cn(-c2cccnc2)nc1Cl
• InChI: InChI=1S/C14H14ClF3N4OS.C11H9ClN4O.C3H5F3S/c15-13-11(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;4-3(5,6)1-2-7/h1-2,5,8-9H,3-4,6-7H2,(H,20,23);2-7H,1H2,(H,14,17);7H,1-2H2
• InChIKey: ZDUOBCKUMYSJEN-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 119.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.61
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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;3,3,3-trifluoropropane-1-thiol?

The IUPAC name of 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;3,3,3-trifluoropropane-1-thiol (CID 162092499) is 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;3,3,3-trifluoropropane-1-thiol.

What is the SMILES notation for 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;3,3,3-trifluoropropane-1-thiol?

The canonical SMILES for 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;3,3,3-trifluoropropane-1-thiol is C=CC(=O)Nc1cn(-c2cccnc2)nc1Cl.FC(F)(F)CCS.O=C(CCSCCC(F)(F)F)Nc1cn(-c2cccnc2)nc1Cl.

What is the InChIKey of 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;3,3,3-trifluoropropane-1-thiol?

The InChIKey is ZDUOBCKUMYSJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4OS.C11H9ClN4O.C3H5F3S/c15-13-11(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;4-3(5,6)1-2-7/h1-2,5,8-9H,3-4,6-7H2,(H,20,23);2-7H,1H2,(H,14,17);7H,1-2H2.

What are the key properties of 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;3,3,3-trifluoropropane-1-thiol?

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;3,3,3-trifluoropropane-1-thiol has a molecular weight of 757.61 g/mol, XLogP of 7.85, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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;3,3,3-trifluoropropane-1-thiol is sourced from PubChem (CID 162092499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).