(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

C20H22F3N3O2S — CID 92525361

IUPAC(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
SMILESCC[C@H]1CCC2=NN(c3nc(-c4ccc(OC)cc4)cs3)[C@](O)(C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C20H22F3N3O2S/c1-3-12-4-9-16-15(10-12)19(27,20(21,22)23)26(25-16)18-24-17(11-29-18)13-5-7-14(28-2)8-6-13/h5-8,11-12,15,27H,3-4,9-10H2,1-2H3/t12-,15+,19+/m0/s1
InChIKeyVJMQHCUMDADTEK-IOHHAYIISA-N
MW425.48 g/mol
LogP5.07
Rot. Bonds4

About (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

(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 (PubChem CID 92525361) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92525361
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC Name(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
SMILESCC[C@H]1CCC2=NN(c3nc(-c4ccc(OC)cc4)cs3)[C@](O)(C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C20H22F3N3O2S/c1-3-12-4-9-16-15(10-12)19(27,20(21,22)23)26(25-16)18-24-17(11-29-18)13-5-7-14(28-2)8-6-13/h5-8,11-12,15,27H,3-4,9-10H2,1-2H3/t12-,15+,19+/m0/s1
InChIKeyVJMQHCUMDADTEK-IOHHAYIISA-N
XLogP5.07
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(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-(4-methylphenyl)-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 4153150
2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 5068422
(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
(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-ethoxyphenyl)-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 92525200
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1CCC2=NN(c3nc(-c4ccc(OC)cc4)cs3)[C@](O)(C(F)(F)F)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is VJMQHCUMDADTEK-IOHHAYIISA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c1-3-12-4-9-16-15(10-12)19(27,20(21,22)23)26(25-16)18-24-17(11-29-18)13-5-7-14(28-2)8-6-13/h5-8,11-12,15,27H,3-4,9-10H2,1-2H3/t12-,15+,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 425.48 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92525361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).