[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone

C16H16F4N2O2 — CID 784689

IUPAC[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1N=C2CCCCC[C@@H]2[C@]1(O)C(F)(F)F
InChIInChI=1S/C16H16F4N2O2/c17-11-8-6-10(7-9-11)14(23)22-15(24,16(18,19)20)12-4-2-1-3-5-13(12)21-22/h6-9,12,24H,1-5H2/t12-,15-/m0/s1
InChIKeyAQFGXAZKLYFUPW-WFASDCNBSA-N
MW344.31 g/mol
LogP3.47
Rot. Bonds1

About [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone

[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone (PubChem CID 784689) has the molecular formula C16H16F4N2O2 and a molecular weight of 344.31 g/mol. Its IUPAC name is [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone
PubChem CID784689
Molecular FormulaC16H16F4N2O2
Molecular Weight344.31 g/mol
Exact Mass344.11
IUPAC Name[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1N=C2CCCCC[C@@H]2[C@]1(O)C(F)(F)F
InChIInChI=1S/C16H16F4N2O2/c17-11-8-6-10(7-9-11)14(23)22-15(24,16(18,19)20)12-4-2-1-3-5-13(12)21-22/h6-9,12,24H,1-5H2/t12-,15-/m0/s1
InChIKeyAQFGXAZKLYFUPW-WFASDCNBSA-N
XLogP3.47
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-chlorophenyl)-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone
CID 2878044
[(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
[(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)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-phenylphenyl)methanone
CID 1367083
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone
CID 1036299
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone
CID 1036300
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-pyridin-3-ylmethanone
CID 695440
[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-pyridin-3-ylmethanone
CID 695445
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(3,4-dimethoxyphenyl)methanone
CID 1079197
(4-chloro-3-methylphenyl)-[3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]methanone
CID 46500380
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-methylphenyl)methanone
CID 797530

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone (CID 784689) is [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1N=C2CCCCC[C@@H]2[C@]1(O)C(F)(F)F.
What is the InChIKey of [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is AQFGXAZKLYFUPW-WFASDCNBSA-N. The full InChI is InChI=1S/C16H16F4N2O2/c17-11-8-6-10(7-9-11)14(23)22-15(24,16(18,19)20)12-4-2-1-3-5-13(12)21-22/h6-9,12,24H,1-5H2/t12-,15-/m0/s1.
What are the key properties of [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone?
[(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 344.31 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 784689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).