1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-tert-butylphenoxy)ethanone

C21H27F3N2O3 — CID 1278543

IUPAC1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-tert-butylphenoxy)ethanone
SMILESCC(C)(C)c1ccc(OCC(=O)N2N=C3CCCCC[C@H]3[C@@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C21H27F3N2O3/c1-19(2,3)14-9-11-15(12-10-14)29-13-18(27)26-20(28,21(22,23)24)16-7-5-4-6-8-17(16)25-26/h9-12,16,28H,4-8,13H2,1-3H3/t16-,20-/m1/s1
InChIKeyVOWUSRYWUSPFRA-OXQOHEQNSA-N
MW412.45 g/mol
LogP4.39
Rot. Bonds3

About 1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-tert-butylphenoxy)ethanone

1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-tert-butylphenoxy)ethanone (PubChem CID 1278543) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-tert-butylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-tert-butylphenoxy)ethanone
PubChem CID1278543
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Name1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-tert-butylphenoxy)ethanone
SMILESCC(C)(C)c1ccc(OCC(=O)N2N=C3CCCCC[C@H]3[C@@]2(O)C(F)(F)F)cc1
InChIInChI=1S/C21H27F3N2O3/c1-19(2,3)14-9-11-15(12-10-14)29-13-18(27)26-20(28,21(22,23)24)16-7-5-4-6-8-17(16)25-26/h9-12,16,28H,4-8,13H2,1-3H3/t16-,20-/m1/s1
InChIKeyVOWUSRYWUSPFRA-OXQOHEQNSA-N
XLogP4.39
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 39368903
1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone
CID 1111751
2-(4-bromophenoxy)-1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]ethanone
CID 46271087
1-[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,5-dimethylphenoxy)ethanone
CID 1166337
1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-tert-butylphenoxy)ethanone
CID 126358709
[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-tert-butylphenyl)methanone
CID 7117564
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-tert-butylphenyl)methanone
CID 7117568
1-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(2,4,6-trimethylphenoxy)ethanone
CID 2916993
1-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone
CID 6549466
1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methylphenyl)ethanone
CID 1208447
1-[(3R,3aR,5R)-3-hydroxy-5-(2-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone
CID 126366364
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-cyclopropylmethanone
CID 1160556

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-tert-butylphenoxy)ethanone?
The IUPAC name of 1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-tert-butylphenoxy)ethanone (CID 1278543) is 1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-tert-butylphenoxy)ethanone.
What is the SMILES notation for 1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-tert-butylphenoxy)ethanone?
The canonical SMILES for 1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-tert-butylphenoxy)ethanone is CC(C)(C)c1ccc(OCC(=O)N2N=C3CCCCC[C@H]3[C@@]2(O)C(F)(F)F)cc1.
What is the InChIKey of 1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-tert-butylphenoxy)ethanone?
The InChIKey is VOWUSRYWUSPFRA-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c1-19(2,3)14-9-11-15(12-10-14)29-13-18(27)26-20(28,21(22,23)24)16-7-5-4-6-8-17(16)25-26/h9-12,16,28H,4-8,13H2,1-3H3/t16-,20-/m1/s1.
What are the key properties of 1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-tert-butylphenoxy)ethanone?
1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-tert-butylphenoxy)ethanone has a molecular weight of 412.45 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-(4-tert-butylphenoxy)ethanone is sourced from PubChem (CID 1278543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).