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

C17H11ClF3N3OS — CID 7279242

IUPAC(3S)-2-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESO[C@]1(C(F)(F)F)CC(c2ccc(Cl)cc2)=NN1c1nc2ccccc2s1
InChIInChI=1S/C17H11ClF3N3OS/c18-11-7-5-10(6-8-11)13-9-16(25,17(19,20)21)24(23-13)15-22-12-3-1-2-4-14(12)26-15/h1-8,25H,9H2/t16-/m0/s1
InChIKeyIIDXTANDCIHAPJ-INIZCTEOSA-N
MW397.81 g/mol
LogP4.82
Rot. Bonds2

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

(3S)-2-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol (PubChem CID 7279242) has the molecular formula C17H11ClF3N3OS and a molecular weight of 397.81 g/mol. Its IUPAC name is (3S)-2-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol.

Molecular Properties

Compound Name(3S)-2-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
PubChem CID7279242
Molecular FormulaC17H11ClF3N3OS
Molecular Weight397.81 g/mol
Exact Mass397.03
IUPAC Name(3S)-2-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESO[C@]1(C(F)(F)F)CC(c2ccc(Cl)cc2)=NN1c1nc2ccccc2s1
InChIInChI=1S/C17H11ClF3N3OS/c18-11-7-5-10(6-8-11)13-9-16(25,17(19,20)21)24(23-13)15-22-12-3-1-2-4-14(12)26-15/h1-8,25H,9H2/t16-/m0/s1
InChIKeyIIDXTANDCIHAPJ-INIZCTEOSA-N
XLogP4.82
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-2-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The IUPAC name of (3S)-2-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol (CID 7279242) is (3S)-2-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol.
What is the SMILES notation for (3S)-2-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The canonical SMILES for (3S)-2-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol is O[C@]1(C(F)(F)F)CC(c2ccc(Cl)cc2)=NN1c1nc2ccccc2s1.
What is the InChIKey of (3S)-2-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The InChIKey is IIDXTANDCIHAPJ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H11ClF3N3OS/c18-11-7-5-10(6-8-11)13-9-16(25,17(19,20)21)24(23-13)15-22-12-3-1-2-4-14(12)26-15/h1-8,25H,9H2/t16-/m0/s1.
What are the key properties of (3S)-2-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
(3S)-2-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol has a molecular weight of 397.81 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol is sourced from PubChem (CID 7279242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).