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

C17H12F3N3OS — CID 7329520

IUPAC(3S)-2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESO[C@]1(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/t16-/m0/s1
InChIKeyCDAJTCLMDQNIGR-INIZCTEOSA-N
MW363.36 g/mol
LogP4.27
Rot. Bonds2

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

(3S)-2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol (PubChem CID 7329520) has the molecular formula C17H12F3N3OS and a molecular weight of 363.36 g/mol. Its IUPAC name is (3S)-2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol.

Molecular Properties

Compound Name(3S)-2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol
PubChem CID7329520
Molecular FormulaC17H12F3N3OS
Molecular Weight363.36 g/mol
Exact Mass363.07
IUPAC Name(3S)-2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESO[C@]1(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/t16-/m0/s1
InChIKeyCDAJTCLMDQNIGR-INIZCTEOSA-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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Related Compounds

(3S)-2-(1,3-benzothiazol-2-yl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 7722017
(3S,3aS,5R)-2-(1,3-benzothiazol-2-yl)-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol
CID 124826915
CID 58036200
CID 58036200
2-[(1Z)-1-[1-(1,3-benzothiazol-2-yl)-5-oxo-3-(trifluoromethyl)pyrazol-4-ylidene]ethyl]sulfanylacetic acid
CID 1224780
[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1095423
2-(5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole
CID 14737702
2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one
CID 1417055
(4E)-2-(1,3-benzothiazol-2-yl)-4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethylidene]-5-(trifluoromethyl)pyrazol-3-one;hydrate
CID 175666858
2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 37101288
2-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3-benzothiazole
CID 129479789
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3-benzothiazole
CID 60916528

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol?
The IUPAC name of (3S)-2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol (CID 7329520) is (3S)-2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol.
What is the SMILES notation for (3S)-2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol?
The canonical SMILES for (3S)-2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol is O[C@]1(c2ccccc2)CC(C(F)(F)F)=NN1c1nc2ccccc2s1.
What is the InChIKey of (3S)-2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol?
The InChIKey is CDAJTCLMDQNIGR-INIZCTEOSA-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/t16-/m0/s1.
What are the key properties of (3S)-2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol?
(3S)-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 (3S)-2-(1,3-benzothiazol-2-yl)-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-ol is sourced from PubChem (CID 7329520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).