(2-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone

C15H14BrF3N2O2 — CID 5205275

IUPAC(2-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
SMILESO=C(c1ccccc1Br)N1N=C2CCCCC2C1(O)C(F)(F)F
InChIInChI=1S/C15H14BrF3N2O2/c16-11-7-3-1-5-9(11)13(22)21-14(23,15(17,18)19)10-6-2-4-8-12(10)20-21/h1,3,5,7,10,23H,2,4,6,8H2
InChIKeyGJIJAWMNSQXSRY-UHFFFAOYSA-N
MW391.19 g/mol
LogP3.70
Rot. Bonds1

About (2-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone

(2-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone (PubChem CID 5205275) has the molecular formula C15H14BrF3N2O2 and a molecular weight of 391.19 g/mol. Its IUPAC name is (2-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
PubChem CID5205275
Molecular FormulaC15H14BrF3N2O2
Molecular Weight391.19 g/mol
Exact Mass390.02
IUPAC Name(2-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
SMILESO=C(c1ccccc1Br)N1N=C2CCCCC2C1(O)C(F)(F)F
InChIInChI=1S/C15H14BrF3N2O2/c16-11-7-3-1-5-9(11)13(22)21-14(23,15(17,18)19)10-6-2-4-8-12(10)20-21/h1,3,5,7,10,23H,2,4,6,8H2
InChIKeyGJIJAWMNSQXSRY-UHFFFAOYSA-N
XLogP3.70
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.19
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]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-bromophenyl)-[5-[difluoro(trifluoromethoxy)methyl]-5-hydroxy-3-methyl-4H-pyrazol-1-yl]methanone
CID 3266848
[5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-phenylmethanone
CID 2859494
1-(4-bromobenzoyl)-3-methyl-5-phenyl-4,5-dihydro-1H-pyrazol-5-ol
CID 2884136
2-(2-Bromobenzoyl)-3-(4-bromophenyl)-5-ethyl-4H-pyrazol-3-OL
CID 3115677
2-Pyrazolin-5-ol, 5-(4-bromophenyl)-3-trifluoromethyl-1-(3-methylbenzoyl)-
CID 577012
AC1Mepnb
CID 2859117
[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 2869549
1-(2-bromobenzoyl)-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2884856
1-benzoyl-3-(4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 6615377
1-(4-Bromobenzoyl)-3-hexyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 603104
(3-bromophenyl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2845022
1-[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 2858885

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone?
The IUPAC name of (2-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone (CID 5205275) is (2-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone is O=C(c1ccccc1Br)N1N=C2CCCCC2C1(O)C(F)(F)F.
What is the InChIKey of (2-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone?
The InChIKey is GJIJAWMNSQXSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF3N2O2/c16-11-7-3-1-5-9(11)13(22)21-14(23,15(17,18)19)10-6-2-4-8-12(10)20-21/h1,3,5,7,10,23H,2,4,6,8H2.
What are the key properties of (2-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone?
(2-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone has a molecular weight of 391.19 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone is sourced from PubChem (CID 5205275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).