[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone

C13H13F3N2O2S — CID 7248074

IUPAC[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1N=C2CCCC[C@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)12(20)8-4-1-2-5-9(8)17-18(12)11(19)10-6-3-7-21-10/h3,6-8,20H,1-2,4-5H2/t8-,12-/m1/s1
InChIKeyNLPZQEDCSUDRJU-PRHODGIISA-N
MW318.32 g/mol
LogP3.00
Rot. Bonds1

About [(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone

[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone (PubChem CID 7248074) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is [(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone
PubChem CID7248074
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Name[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1N=C2CCCC[C@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)12(20)8-4-1-2-5-9(8)17-18(12)11(19)10-6-3-7-21-10/h3,6-8,20H,1-2,4-5H2/t8-,12-/m1/s1
InChIKeyNLPZQEDCSUDRJU-PRHODGIISA-N
XLogP3.00
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-phenylphenyl)methanone
CID 1367083
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-methylphenyl)methanone
CID 797530
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(2-methylphenyl)methanone
CID 780864
[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-pyridin-3-ylmethanone
CID 695445
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-cyclopropylmethanone
CID 1160556
1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone
CID 1208447
1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone
CID 1111751
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone
CID 92902957
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[3-(4-bromophenyl)-1H-pyrazol-5-yl]methanone
CID 92871982
1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,5-dimethylphenoxy)ethanone
CID 1166337
1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone
CID 2916993
[(5S)-3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-thiophen-2-ylmethanone
CID 92651944

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone (CID 7248074) is [(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1N=C2CCCC[C@H]2[C@@]1(O)C(F)(F)F.
What is the InChIKey of [(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone?
The InChIKey is NLPZQEDCSUDRJU-PRHODGIISA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c14-13(15,16)12(20)8-4-1-2-5-9(8)17-18(12)11(19)10-6-3-7-21-10/h3,6-8,20H,1-2,4-5H2/t8-,12-/m1/s1.
What are the key properties of [(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone?
[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone has a molecular weight of 318.32 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 7248074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).