(2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

C13H14F3N3OS — CID 6975680

IUPAC(2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
SMILESNc1ccccc1SC[C@@H](O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3OS/c14-13(15,16)12-5-6-19(18-12)7-9(20)8-21-11-4-2-1-3-10(11)17/h1-6,9,20H,7-8,17H2/t9-/m0/s1
InChIKeyBBJRJCJRBAMNIY-VIFPVBQESA-N
MW317.34 g/mol
LogP2.64
Rot. Bonds5

About (2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol

(2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (PubChem CID 6975680) has the molecular formula C13H14F3N3OS and a molecular weight of 317.34 g/mol. Its IUPAC name is (2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
PubChem CID6975680
Molecular FormulaC13H14F3N3OS
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Name(2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
SMILESNc1ccccc1SC[C@@H](O)Cn1ccc(C(F)(F)F)n1
InChIInChI=1S/C13H14F3N3OS/c14-13(15,16)12-5-6-19(18-12)7-9(20)8-21-11-4-2-1-3-10(11)17/h1-6,9,20H,7-8,17H2/t9-/m0/s1
InChIKeyBBJRJCJRBAMNIY-VIFPVBQESA-N
XLogP2.64
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-Hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 2809236
sialyltransferase inhibitor CCG-46842
CID 5714489
1-Butyl-3-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]urea
CID 2809235
2-[4-[3-(Trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylethanol
CID 70300217
N1-[2-({2-hydroxy-3-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}thio)phenyl]-2-methylpropanamide
CID 2780407
1-(2-Aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 2809234
2-[2-[2-[2-Hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-2-oxoethyl]sulfanylacetic acid
CID 3483319
(E)-4-[2-[2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 5875209
(2R)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol
CID 6975679
N-[2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylphenyl]-2-methylpropanamide
CID 7019206
4-[2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoate
CID 7036379
4-[2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)pyrazol-1-yl]propyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 7036380

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol (CID 6975680) is (2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is Nc1ccccc1SC[C@@H](O)Cn1ccc(C(F)(F)F)n1.
What is the InChIKey of (2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
The InChIKey is BBJRJCJRBAMNIY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14F3N3OS/c14-13(15,16)12-5-6-19(18-12)7-9(20)8-21-11-4-2-1-3-10(11)17/h1-6,9,20H,7-8,17H2/t9-/m0/s1.
What are the key properties of (2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol?
(2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol has a molecular weight of 317.34 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-aminophenyl)sulfanyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 6975680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).