4-[1-[4-[(E)-amino(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenol

C18H16F3N3O2S — CID 163477507

IUPAC4-[1-[4-[(E)-amino(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESC/C(O)=S(\N)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(O)cc2)cc1
InChIInChI=1S/C18H16F3N3O2S/c1-11(25)27(22)15-8-4-13(5-9-15)24-16(10-17(23-24)18(19,20)21)12-2-6-14(26)7-3-12/h2-10,25-26H,22H2,1H3
InChIKeyCBSFFDLCXFOBSS-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.47
Rot. Bonds3

About 4-[1-[4-[(E)-amino(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenol

4-[1-[4-[(E)-amino(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 163477507) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-[1-[4-[(E)-amino(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

Compound Name4-[1-[4-[(E)-amino(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenol
PubChem CID163477507
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name4-[1-[4-[(E)-amino(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESC/C(O)=S(\N)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(O)cc2)cc1
InChIInChI=1S/C18H16F3N3O2S/c1-11(25)27(22)15-8-4-13(5-9-15)24-16(10-17(23-24)18(19,20)21)12-2-6-14(26)7-3-12/h2-10,25-26H,22H2,1H3
InChIKeyCBSFFDLCXFOBSS-UHFFFAOYSA-N
XLogP4.47
TPSA84.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(E)-amino(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The IUPAC name of 4-[1-[4-[(E)-amino(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 163477507) is 4-[1-[4-[(E)-amino(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenol.
What is the SMILES notation for 4-[1-[4-[(E)-amino(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The canonical SMILES for 4-[1-[4-[(E)-amino(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenol is C/C(O)=S(\N)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[1-[4-[(E)-amino(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The InChIKey is CBSFFDLCXFOBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-11(25)27(22)15-8-4-13(5-9-15)24-16(10-17(23-24)18(19,20)21)12-2-6-14(26)7-3-12/h2-10,25-26H,22H2,1H3.
What are the key properties of 4-[1-[4-[(E)-amino(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenol?
4-[1-[4-[(E)-amino(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 395.41 g/mol, XLogP of 4.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(E)-amino(1-hydroxyethylidene)-λ4-sulfanyl]phenyl]-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 163477507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).