1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone

C17H19F3N2O3 — CID 1111751

IUPAC1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1N=C2CCCCC[C@@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C17H19F3N2O3/c18-17(19,20)16(24)13-9-5-2-6-10-14(13)21-22(16)15(23)11-25-12-7-3-1-4-8-12/h1,3-4,7-8,13,24H,2,5-6,9-11H2/t13-,16+/m0/s1
InChIKeyPVYZUTMVPCMMJJ-XJKSGUPXSA-N
MW356.34 g/mol
LogP3.09
Rot. Bonds3

About 1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone

1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone (PubChem CID 1111751) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone
PubChem CID1111751
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1N=C2CCCCC[C@@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C17H19F3N2O3/c18-17(19,20)16(24)13-9-5-2-6-10-14(13)21-22(16)15(23)11-25-12-7-3-1-4-8-12/h1,3-4,7-8,13,24H,2,5-6,9-11H2/t13-,16+/m0/s1
InChIKeyPVYZUTMVPCMMJJ-XJKSGUPXSA-N
XLogP3.09
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 39368903
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-[(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-phenoxyethanone
CID 6549466
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
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)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-benzylsulfanylethanone
CID 7343203
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-phenylphenyl)methanone
CID 1367083
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-phenylphenyl)methanone
CID 1367082
[(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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone (CID 1111751) is 1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1N=C2CCCCC[C@@H]2[C@@]1(O)C(F)(F)F.
What is the InChIKey of 1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone?
The InChIKey is PVYZUTMVPCMMJJ-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c18-17(19,20)16(24)13-9-5-2-6-10-14(13)21-22(16)15(23)11-25-12-7-3-1-4-8-12/h1,3-4,7-8,13,24H,2,5-6,9-11H2/t13-,16+/m0/s1.
What are the key properties of 1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone?
1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone has a molecular weight of 356.34 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-2-phenoxyethanone is sourced from PubChem (CID 1111751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).