2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol

C17H12F3N3OS — CID 550276

IUPAC2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESOC1(c2ccccc2)CC(C(F)(F)F)=NN1c1nc2ccccc2s1
InChIInChI=1S/C17H12F3N3OS/c18-17(19,20)14-10-16(24,11-6-2-1-3-7-11)23(22-14)15-21-12-8-4-5-9-13(12)25-15/h1-9,24H,10H2
InChIKeyCDAJTCLMDQNIGR-UHFFFAOYSA-N
MW363.36 g/mol
LogP4.27
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol

2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol (PubChem CID 550276) has the molecular formula C17H12F3N3OS and a molecular weight of 363.36 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol
PubChem CID550276
Molecular FormulaC17H12F3N3OS
Molecular Weight363.36 g/mol
Exact Mass363.07
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESOC1(c2ccccc2)CC(C(F)(F)F)=NN1c1nc2ccccc2s1
InChIInChI=1S/C17H12F3N3OS/c18-17(19,20)14-10-16(24,11-6-2-1-3-7-11)23(22-14)15-21-12-8-4-5-9-13(12)25-15/h1-9,24H,10H2
InChIKeyCDAJTCLMDQNIGR-UHFFFAOYSA-N
XLogP4.27
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol (CID 550276) is 2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol is OC1(c2ccccc2)CC(C(F)(F)F)=NN1c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol?
The InChIKey is CDAJTCLMDQNIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3OS/c18-17(19,20)14-10-16(24,11-6-2-1-3-7-11)23(22-14)15-21-12-8-4-5-9-13(12)25-15/h1-9,24H,10H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol?
2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol has a molecular weight of 363.36 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol is sourced from PubChem (CID 550276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).