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

C20H15BrF3N3O2S — CID 4873398

IUPAC5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESCOc1ccc(-c2csc(N3N=C(c4ccc(Br)cc4)CC3(O)C(F)(F)F)n2)cc1
InChIInChI=1S/C20H15BrF3N3O2S/c1-29-15-8-4-13(5-9-15)17-11-30-18(25-17)27-19(28,20(22,23)24)10-16(26-27)12-2-6-14(21)7-3-12/h2-9,11,28H,10H2,1H3
InChIKeyVEGSVOJSDNGZFF-UHFFFAOYSA-N
MW498.32 g/mol
LogP5.45
Rot. Bonds4

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

5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol (PubChem CID 4873398) has the molecular formula C20H15BrF3N3O2S and a molecular weight of 498.32 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
PubChem CID4873398
Molecular FormulaC20H15BrF3N3O2S
Molecular Weight498.32 g/mol
Exact Mass497.00
IUPAC Name5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
SMILESCOc1ccc(-c2csc(N3N=C(c4ccc(Br)cc4)CC3(O)C(F)(F)F)n2)cc1
InChIInChI=1S/C20H15BrF3N3O2S/c1-29-15-8-4-13(5-9-15)17-11-30-18(25-17)27-19(28,20(22,23)24)10-16(26-27)12-2-6-14(21)7-3-12/h2-9,11,28H,10H2,1H3
InChIKeyVEGSVOJSDNGZFF-UHFFFAOYSA-N
XLogP5.45
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.32
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The IUPAC name of 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol (CID 4873398) is 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol.
What is the SMILES notation for 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The canonical SMILES for 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol is COc1ccc(-c2csc(N3N=C(c4ccc(Br)cc4)CC3(O)C(F)(F)F)n2)cc1.
What is the InChIKey of 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?
The InChIKey is VEGSVOJSDNGZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3N3O2S/c1-29-15-8-4-13(5-9-15)17-11-30-18(25-17)27-19(28,20(22,23)24)10-16(26-27)12-2-6-14(21)7-3-12/h2-9,11,28H,10H2,1H3.
What are the key properties of 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol?
5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol has a molecular weight of 498.32 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol is sourced from PubChem (CID 4873398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).