(3S,3aR,5R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol

C24H22F3N3O2S — CID 93140171

IUPAC(3S,3aR,5R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol
SMILESCOc1ccc(-c2csc(N3N=C4CC[C@@H](c5ccccc5)C[C@H]4[C@]3(O)C(F)(F)F)n2)cc1
InChIInChI=1S/C24H22F3N3O2S/c1-32-18-10-7-16(8-11-18)21-14-33-22(28-21)30-23(31,24(25,26)27)19-13-17(9-12-20(19)29-30)15-5-3-2-4-6-15/h2-8,10-11,14,17,19,31H,9,12-13H2,1H3/t17-,19-,23+/m1/s1
InChIKeyPMPAMSURRMCKHB-BOCKYXSRSA-N
MW473.52 g/mol
LogP5.83
Rot. Bonds4

About (3S,3aR,5R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol

(3S,3aR,5R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol (PubChem CID 93140171) has the molecular formula C24H22F3N3O2S and a molecular weight of 473.52 g/mol. Its IUPAC name is (3S,3aR,5R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol.

Molecular Properties

Compound Name(3S,3aR,5R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol
PubChem CID93140171
Molecular FormulaC24H22F3N3O2S
Molecular Weight473.52 g/mol
Exact Mass473.14
IUPAC Name(3S,3aR,5R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol
SMILESCOc1ccc(-c2csc(N3N=C4CC[C@@H](c5ccccc5)C[C@H]4[C@]3(O)C(F)(F)F)n2)cc1
InChIInChI=1S/C24H22F3N3O2S/c1-32-18-10-7-16(8-11-18)21-14-33-22(28-21)30-23(31,24(25,26)27)19-13-17(9-12-20(19)29-30)15-5-3-2-4-6-15/h2-8,10-11,14,17,19,31H,9,12-13H2,1H3/t17-,19-,23+/m1/s1
InChIKeyPMPAMSURRMCKHB-BOCKYXSRSA-N
XLogP5.83
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,3aR,5R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol with MolForge

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Related Compounds

(3S,3aR,5S)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol
CID 124770017
(3R,3aS,5R)-5-phenyl-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol
CID 93140169
(3R,3aR,5S)-5-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol
CID 92525361
(3S,3aR,5S)-5-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol
CID 92525359
(3S,3aR)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-3a,4-dihydroindeno[1,2-c]pyrazol-3-ol
CID 92525389
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 5068422
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4153150
(3S,3aR)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol
CID 92525397
(3R)-5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 40792990
5-(4-bromophenyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4873398
(3R)-5-(2,4-dimethoxyphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 40813076
(3S,3aR)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol
CID 92525400

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol?
The IUPAC name of (3S,3aR,5R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol (CID 93140171) is (3S,3aR,5R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol.
What is the SMILES notation for (3S,3aR,5R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol?
The canonical SMILES for (3S,3aR,5R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol is COc1ccc(-c2csc(N3N=C4CC[C@@H](c5ccccc5)C[C@H]4[C@]3(O)C(F)(F)F)n2)cc1.
What is the InChIKey of (3S,3aR,5R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol?
The InChIKey is PMPAMSURRMCKHB-BOCKYXSRSA-N. The full InChI is InChI=1S/C24H22F3N3O2S/c1-32-18-10-7-16(8-11-18)21-14-33-22(28-21)30-23(31,24(25,26)27)19-13-17(9-12-20(19)29-30)15-5-3-2-4-6-15/h2-8,10-11,14,17,19,31H,9,12-13H2,1H3/t17-,19-,23+/m1/s1.
What are the key properties of (3S,3aR,5R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol?
(3S,3aR,5R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol has a molecular weight of 473.52 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5R)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-3-ol is sourced from PubChem (CID 93140171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).