2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1,1-dioxothiazin-2-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

C25H14F9N3O3S — CID 175596303

About 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1,1-dioxothiazin-2-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1,1-dioxothiazin-2-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 175596303) has the molecular formula C25H14F9N3O3S and a molecular weight of 607.45 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1,1-dioxothiazin-2-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1,1-dioxothiazin-2-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
• PubChem CID: 175596303
• Molecular Formula: C25H14F9N3O3S
• Molecular Weight: 607.45 g/mol
• Exact Mass: 607.06
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1,1-dioxothiazin-2-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
• SMILES: O=S1(=O)C=CC=CN1CC#Cc1ccc(-c2cc(C(F)(F)F)[nH]n2)c(O)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H14F9N3O3S/c26-23(27,28)16-10-15(11-17(12-16)24(29,30)31)21-14(4-3-8-37-7-1-2-9-41(37,39)40)5-6-18(22(21)38)19-13-20(36-35-19)25(32,33)34/h1-2,5-7,9-13,38H,8H2,(H,35,36)
• InChIKey: WXORMMMHGLVVLS-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 86.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.45
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1,1-dioxothiazin-2-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1,1-dioxothiazin-2-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 175596303) is 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1,1-dioxothiazin-2-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1,1-dioxothiazin-2-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1,1-dioxothiazin-2-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is O=S1(=O)C=CC=CN1CC#Cc1ccc(-c2cc(C(F)(F)F)[nH]n2)c(O)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1,1-dioxothiazin-2-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?

The InChIKey is WXORMMMHGLVVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F9N3O3S/c26-23(27,28)16-10-15(11-17(12-16)24(29,30)31)21-14(4-3-8-37-7-1-2-9-41(37,39)40)5-6-18(22(21)38)19-13-20(36-35-19)25(32,33)34/h1-2,5-7,9-13,38H,8H2,(H,35,36).

What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1,1-dioxothiazin-2-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?

2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1,1-dioxothiazin-2-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 607.45 g/mol, XLogP of 6.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1,1-dioxothiazin-2-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 175596303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).