(3S,3aR)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-3a,4-dihydroindeno[1,2-c]pyrazol-3-ol

C21H16F3N3O2S — CID 92525389

IUPAC(3S,3aR)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-3a,4-dihydroindeno[1,2-c]pyrazol-3-ol
SMILESCOc1ccc(-c2csc(N3N=C4c5ccccc5C[C@H]4[C@]3(O)C(F)(F)F)n2)cc1
InChIInChI=1S/C21H16F3N3O2S/c1-29-14-8-6-12(7-9-14)17-11-30-19(25-17)27-20(28,21(22,23)24)16-10-13-4-2-3-5-15(13)18(16)26-27/h2-9,11,16,28H,10H2,1H3/t16-,20+/m1/s1
InChIKeyANGZXRXOAHCFFY-UZLBHIALSA-N
MW431.44 g/mol
LogP4.47
Rot. Bonds3

About (3S,3aR)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-3a,4-dihydroindeno[1,2-c]pyrazol-3-ol

(3S,3aR)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-3a,4-dihydroindeno[1,2-c]pyrazol-3-ol (PubChem CID 92525389) has the molecular formula C21H16F3N3O2S and a molecular weight of 431.44 g/mol. Its IUPAC name is (3S,3aR)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-3a,4-dihydroindeno[1,2-c]pyrazol-3-ol.

Molecular Properties

Compound Name(3S,3aR)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-3a,4-dihydroindeno[1,2-c]pyrazol-3-ol
PubChem CID92525389
Molecular FormulaC21H16F3N3O2S
Molecular Weight431.44 g/mol
Exact Mass431.09
IUPAC Name(3S,3aR)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-3a,4-dihydroindeno[1,2-c]pyrazol-3-ol
SMILESCOc1ccc(-c2csc(N3N=C4c5ccccc5C[C@H]4[C@]3(O)C(F)(F)F)n2)cc1
InChIInChI=1S/C21H16F3N3O2S/c1-29-14-8-6-12(7-9-14)17-11-30-19(25-17)27-20(28,21(22,23)24)16-10-13-4-2-3-5-15(13)18(16)26-27/h2-9,11,16,28H,10H2,1H3/t16-,20+/m1/s1
InChIKeyANGZXRXOAHCFFY-UZLBHIALSA-N
XLogP4.47
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,3aR)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol
CID 92525397
(3S,3aR)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-4,5-dihydro-3aH-benzo[g]indazol-3-ol
CID 92525400
(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,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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-3a,4-dihydroindeno[1,2-c]pyrazol-3-ol?
The IUPAC name of (3S,3aR)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-3a,4-dihydroindeno[1,2-c]pyrazol-3-ol (CID 92525389) is (3S,3aR)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-3a,4-dihydroindeno[1,2-c]pyrazol-3-ol.
What is the SMILES notation for (3S,3aR)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-3a,4-dihydroindeno[1,2-c]pyrazol-3-ol?
The canonical SMILES for (3S,3aR)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-3a,4-dihydroindeno[1,2-c]pyrazol-3-ol is COc1ccc(-c2csc(N3N=C4c5ccccc5C[C@H]4[C@]3(O)C(F)(F)F)n2)cc1.
What is the InChIKey of (3S,3aR)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-3a,4-dihydroindeno[1,2-c]pyrazol-3-ol?
The InChIKey is ANGZXRXOAHCFFY-UZLBHIALSA-N. The full InChI is InChI=1S/C21H16F3N3O2S/c1-29-14-8-6-12(7-9-14)17-11-30-19(25-17)27-20(28,21(22,23)24)16-10-13-4-2-3-5-15(13)18(16)26-27/h2-9,11,16,28H,10H2,1H3/t16-,20+/m1/s1.
What are the key properties of (3S,3aR)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-3a,4-dihydroindeno[1,2-c]pyrazol-3-ol?
(3S,3aR)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-3a,4-dihydroindeno[1,2-c]pyrazol-3-ol has a molecular weight of 431.44 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)-3a,4-dihydroindeno[1,2-c]pyrazol-3-ol is sourced from PubChem (CID 92525389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).