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

C17H19F3N2O2 — CID 780864

IUPAC[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1N=C2CCCCC[C@H]2[C@]1(O)C(F)(F)F
InChIInChI=1S/C17H19F3N2O2/c1-11-7-5-6-8-12(11)15(23)22-16(24,17(18,19)20)13-9-3-2-4-10-14(13)21-22/h5-8,13,24H,2-4,9-10H2,1H3/t13-,16+/m1/s1
InChIKeyFZMCVHAGTHYPBR-CJNGLKHVSA-N
MW340.35 g/mol
LogP3.64
Rot. Bonds1

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

[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(2-methylphenyl)methanone (PubChem CID 780864) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(2-methylphenyl)methanone
PubChem CID780864
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1N=C2CCCCC[C@H]2[C@]1(O)C(F)(F)F
InChIInChI=1S/C17H19F3N2O2/c1-11-7-5-6-8-12(11)15(23)22-16(24,17(18,19)20)13-9-3-2-4-10-14(13)21-22/h5-8,13,24H,2-4,9-10H2,1H3/t13-,16+/m1/s1
InChIKeyFZMCVHAGTHYPBR-CJNGLKHVSA-N
XLogP3.64
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(2-methoxyphenyl)methanone
CID 829927
[(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)-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,3aS)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-fluorophenyl)methanone
CID 784689
(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
(2S)-1-[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-hydroxy-2-phenylethanone
CID 27136793
[(3R,3aS)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-pyridin-3-ylmethanone
CID 784657
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(4-nitrophenyl)methanone
CID 1036299
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 [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(2-methylphenyl)methanone?
The IUPAC name of [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(2-methylphenyl)methanone (CID 780864) is [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1N=C2CCCCC[C@H]2[C@]1(O)C(F)(F)F.
What is the InChIKey of [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(2-methylphenyl)methanone?
The InChIKey is FZMCVHAGTHYPBR-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-11-7-5-6-8-12(11)15(23)22-16(24,17(18,19)20)13-9-3-2-4-10-14(13)21-22/h5-8,13,24H,2-4,9-10H2,1H3/t13-,16+/m1/s1.
What are the key properties of [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(2-methylphenyl)methanone?
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(2-methylphenyl)methanone has a molecular weight of 340.35 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-3a,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-2-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 780864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).