4-(4-chlorophenyl)-2-[5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]-1,3-thiazole

C18H15ClF3N3S — CID 17038991

IUPAC4-(4-chlorophenyl)-2-[5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]-1,3-thiazole
SMILESCC1CCc2nn(-c3nc(-c4ccc(Cl)cc4)cs3)c(C(F)(F)F)c2C1
InChIInChI=1S/C18H15ClF3N3S/c1-10-2-7-14-13(8-10)16(18(20,21)22)25(24-14)17-23-15(9-26-17)11-3-5-12(19)6-4-11/h3-6,9-10H,2,7-8H2,1H3
InChIKeyGMDLWBSYCUIOIH-UHFFFAOYSA-N
MW397.85 g/mol
LogP5.79
Rot. Bonds2

About 4-(4-chlorophenyl)-2-[5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]-1,3-thiazole

4-(4-chlorophenyl)-2-[5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]-1,3-thiazole (PubChem CID 17038991) has the molecular formula C18H15ClF3N3S and a molecular weight of 397.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]-1,3-thiazole
PubChem CID17038991
Molecular FormulaC18H15ClF3N3S
Molecular Weight397.85 g/mol
Exact Mass397.06
IUPAC Name4-(4-chlorophenyl)-2-[5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]-1,3-thiazole
SMILESCC1CCc2nn(-c3nc(-c4ccc(Cl)cc4)cs3)c(C(F)(F)F)c2C1
InChIInChI=1S/C18H15ClF3N3S/c1-10-2-7-14-13(8-10)16(18(20,21)22)25(24-14)17-23-15(9-26-17)11-3-5-12(19)6-4-11/h3-6,9-10H,2,7-8H2,1H3
InChIKeyGMDLWBSYCUIOIH-UHFFFAOYSA-N
XLogP5.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.85
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]-1,3-thiazole?
The IUPAC name of 4-(4-chlorophenyl)-2-[5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]-1,3-thiazole (CID 17038991) is 4-(4-chlorophenyl)-2-[5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]-1,3-thiazole?
The canonical SMILES for 4-(4-chlorophenyl)-2-[5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]-1,3-thiazole is CC1CCc2nn(-c3nc(-c4ccc(Cl)cc4)cs3)c(C(F)(F)F)c2C1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]-1,3-thiazole?
The InChIKey is GMDLWBSYCUIOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3S/c1-10-2-7-14-13(8-10)16(18(20,21)22)25(24-14)17-23-15(9-26-17)11-3-5-12(19)6-4-11/h3-6,9-10H,2,7-8H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-[5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]-1,3-thiazole?
4-(4-chlorophenyl)-2-[5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]-1,3-thiazole has a molecular weight of 397.85 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-2-yl]-1,3-thiazole is sourced from PubChem (CID 17038991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).