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

C17H11ClF3N3OS — CID 3107194

IUPAC2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESOC1(c2ccc(Cl)cc2)CC(C(F)(F)F)=NN1c1nc2ccccc2s1
InChIInChI=1S/C17H11ClF3N3OS/c18-11-7-5-10(6-8-11)16(25)9-14(17(19,20)21)23-24(16)15-22-12-3-1-2-4-13(12)26-15/h1-8,25H,9H2
InChIKeyMORYWVOBJVXRSB-UHFFFAOYSA-N
MW397.81 g/mol
LogP4.92
Rot. Bonds2

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

2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-ol (PubChem CID 3107194) has the molecular formula C17H11ClF3N3OS and a molecular weight of 397.81 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-ol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-ol
PubChem CID3107194
Molecular FormulaC17H11ClF3N3OS
Molecular Weight397.81 g/mol
Exact Mass397.03
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESOC1(c2ccc(Cl)cc2)CC(C(F)(F)F)=NN1c1nc2ccccc2s1
InChIInChI=1S/C17H11ClF3N3OS/c18-11-7-5-10(6-8-11)16(25)9-14(17(19,20)21)23-24(16)15-22-12-3-1-2-4-13(12)26-15/h1-8,25H,9H2
InChIKeyMORYWVOBJVXRSB-UHFFFAOYSA-N
XLogP4.92
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 ≤ 54.92
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-(4-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-ol?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-ol (CID 3107194) is 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-ol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-ol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-ol is OC1(c2ccc(Cl)cc2)CC(C(F)(F)F)=NN1c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-ol?
The InChIKey is MORYWVOBJVXRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3OS/c18-11-7-5-10(6-8-11)16(25)9-14(17(19,20)21)23-24(16)15-22-12-3-1-2-4-13(12)26-15/h1-8,25H,9H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-ol?
2-(1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-ol has a molecular weight of 397.81 g/mol, XLogP of 4.92, 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-(4-chlorophenyl)-5-(trifluoromethyl)-4H-pyrazol-3-ol is sourced from PubChem (CID 3107194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).