2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole

C22H18F3N3O2S — CID 1237010

IUPAC2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole
SMILESCCOc1ccc(-c2cc(C(F)(F)F)nn2-c2nc(-c3ccc(OC)cc3)cs2)cc1
InChIInChI=1S/C22H18F3N3O2S/c1-3-30-17-10-6-15(7-11-17)19-12-20(22(23,24)25)27-28(19)21-26-18(13-31-21)14-4-8-16(29-2)9-5-14/h4-13H,3H2,1-2H3
InChIKeyKEHBHRNPIGCMOS-UHFFFAOYSA-N
MW445.47 g/mol
LogP6.09
Rot. Bonds6

About 2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole

2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole (PubChem CID 1237010) has the molecular formula C22H18F3N3O2S and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole
PubChem CID1237010
Molecular FormulaC22H18F3N3O2S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Name2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole
SMILESCCOc1ccc(-c2cc(C(F)(F)F)nn2-c2nc(-c3ccc(OC)cc3)cs2)cc1
InChIInChI=1S/C22H18F3N3O2S/c1-3-30-17-10-6-15(7-11-17)19-12-20(22(23,24)25)27-28(19)21-26-18(13-31-21)14-4-8-16(29-2)9-5-14/h4-13H,3H2,1-2H3
InChIKeyKEHBHRNPIGCMOS-UHFFFAOYSA-N
XLogP6.09
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The IUPAC name of 2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole (CID 1237010) is 2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The canonical SMILES for 2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole is CCOc1ccc(-c2cc(C(F)(F)F)nn2-c2nc(-c3ccc(OC)cc3)cs2)cc1.
What is the InChIKey of 2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
The InChIKey is KEHBHRNPIGCMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2S/c1-3-30-17-10-6-15(7-11-17)19-12-20(22(23,24)25)27-28(19)21-26-18(13-31-21)14-4-8-16(29-2)9-5-14/h4-13H,3H2,1-2H3.
What are the key properties of 2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole?
2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole has a molecular weight of 445.47 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-(4-methoxyphenyl)-1,3-thiazole is sourced from PubChem (CID 1237010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).