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

C14H14F3N3O2S — CID 7722017

IUPAC(3S)-2-(1,3-benzothiazol-2-yl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESCOCCC1=NN(c2nc3ccccc3s2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C14H14F3N3O2S/c1-22-7-6-9-8-13(21,14(15,16)17)20(19-9)12-18-10-4-2-3-5-11(10)23-12/h2-5,21H,6-8H2,1H3/t13-/m0/s1
InChIKeyKCBGYTVBYJSYJF-ZDUSSCGKSA-N
MW345.35 g/mol
LogP3.15
Rot. Bonds4

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

(3S)-2-(1,3-benzothiazol-2-yl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol (PubChem CID 7722017) has the molecular formula C14H14F3N3O2S and a molecular weight of 345.35 g/mol. Its IUPAC name is (3S)-2-(1,3-benzothiazol-2-yl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol.

Molecular Properties

Compound Name(3S)-2-(1,3-benzothiazol-2-yl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
PubChem CID7722017
Molecular FormulaC14H14F3N3O2S
Molecular Weight345.35 g/mol
Exact Mass345.08
IUPAC Name(3S)-2-(1,3-benzothiazol-2-yl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESCOCCC1=NN(c2nc3ccccc3s2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C14H14F3N3O2S/c1-22-7-6-9-8-13(21,14(15,16)17)20(19-9)12-18-10-4-2-3-5-11(10)23-12/h2-5,21H,6-8H2,1H3/t13-/m0/s1
InChIKeyKCBGYTVBYJSYJF-ZDUSSCGKSA-N
XLogP3.15
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(1,3-benzothiazol-2-yl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The IUPAC name of (3S)-2-(1,3-benzothiazol-2-yl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol (CID 7722017) is (3S)-2-(1,3-benzothiazol-2-yl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol.
What is the SMILES notation for (3S)-2-(1,3-benzothiazol-2-yl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The canonical SMILES for (3S)-2-(1,3-benzothiazol-2-yl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol is COCCC1=NN(c2nc3ccccc3s2)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of (3S)-2-(1,3-benzothiazol-2-yl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The InChIKey is KCBGYTVBYJSYJF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H14F3N3O2S/c1-22-7-6-9-8-13(21,14(15,16)17)20(19-9)12-18-10-4-2-3-5-11(10)23-12/h2-5,21H,6-8H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-2-(1,3-benzothiazol-2-yl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol?
(3S)-2-(1,3-benzothiazol-2-yl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol has a molecular weight of 345.35 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(1,3-benzothiazol-2-yl)-5-(2-methoxyethyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol is sourced from PubChem (CID 7722017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).