2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol

C19H13ClF3N3OS — CID 4987184

IUPAC2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESOC1(C(F)(F)F)CC(c2ccccc2)=NN1c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C19H13ClF3N3OS/c20-14-8-6-13(7-9-14)16-11-28-17(24-16)26-18(27,19(21,22)23)10-15(25-26)12-4-2-1-3-5-12/h1-9,11,27H,10H2
InChIKeyCOGJSVVRDWFSNI-UHFFFAOYSA-N
MW423.85 g/mol
LogP5.33
Rot. Bonds3

About 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol (PubChem CID 4987184) has the molecular formula C19H13ClF3N3OS and a molecular weight of 423.85 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
PubChem CID4987184
Molecular FormulaC19H13ClF3N3OS
Molecular Weight423.85 g/mol
Exact Mass423.04
IUPAC Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESOC1(C(F)(F)F)CC(c2ccccc2)=NN1c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C19H13ClF3N3OS/c20-14-8-6-13(7-9-14)16-11-28-17(24-16)26-18(27,19(21,22)23)10-15(25-26)12-4-2-1-3-5-12/h1-9,11,27H,10H2
InChIKeyCOGJSVVRDWFSNI-UHFFFAOYSA-N
XLogP5.33
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.85
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol (CID 4987184) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol is OC1(C(F)(F)F)CC(c2ccccc2)=NN1c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The InChIKey is COGJSVVRDWFSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3OS/c20-14-8-6-13(7-9-14)16-11-28-17(24-16)26-18(27,19(21,22)23)10-15(25-26)12-4-2-1-3-5-12/h1-9,11,27H,10H2.
What are the key properties of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol?
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol has a molecular weight of 423.85 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol is sourced from PubChem (CID 4987184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).