1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methanetriol

C21H19ClF3N3O4S — CID 156810405

About 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methanetriol

1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methanetriol (PubChem CID 156810405) has the molecular formula C21H19ClF3N3O4S and a molecular weight of 501.91 g/mol. Its IUPAC name is 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methanetriol.

Molecular Properties

• Compound Name: 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methanetriol
• PubChem CID: 156810405
• Molecular Formula: C21H19ClF3N3O4S
• Molecular Weight: 501.91 g/mol
• Exact Mass: 501.07
• IUPAC Name: 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methanetriol
• SMILES: C=CC(=O)N1CCc2cc(Cl)sc2C1.OC(O)(O)n1cc(-c2ccccc2)c(C(F)(F)F)n1
• InChI: InChI=1S/C11H9F3N2O3.C10H10ClNOS/c12-10(13,14)9-8(7-4-2-1-3-5-7)6-16(15-9)11(17,18)19;1-2-10(13)12-4-3-7-5-9(11)14-8(7)6-12/h1-6,17-19H;2,5H,1,3-4,6H2
• InChIKey: AKGQHZUIUHUBCM-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 98.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.91
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methanetriol?

The IUPAC name of 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methanetriol (CID 156810405) is 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methanetriol.

What is the SMILES notation for 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methanetriol?

The canonical SMILES for 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methanetriol is C=CC(=O)N1CCc2cc(Cl)sc2C1.OC(O)(O)n1cc(-c2ccccc2)c(C(F)(F)F)n1.

What is the InChIKey of 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methanetriol?

The InChIKey is AKGQHZUIUHUBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3.C10H10ClNOS/c12-10(13,14)9-8(7-4-2-1-3-5-7)6-16(15-9)11(17,18)19;1-2-10(13)12-4-3-7-5-9(11)14-8(7)6-12/h1-6,17-19H;2,5H,1,3-4,6H2.

What are the key properties of 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methanetriol?

1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methanetriol has a molecular weight of 501.91 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)prop-2-en-1-one;[4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]methanetriol is sourced from PubChem (CID 156810405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).