[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone

C13H14BrF3N4O2 — CID 1222819

IUPAC[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
SMILESCn1cc(Br)c(C(=O)N2N=C3CCCC[C@H]3[C@]2(O)C(F)(F)F)n1
InChIInChI=1S/C13H14BrF3N4O2/c1-20-6-8(14)10(19-20)11(22)21-12(23,13(15,16)17)7-4-2-3-5-9(7)18-21/h6-7,23H,2-5H2,1H3/t7-,12+/m1/s1
InChIKeyDZHGRMGZNAUJHL-KRTXAFLBSA-N
MW395.18 g/mol
LogP2.44
Rot. Bonds1

About [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone

[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone (PubChem CID 1222819) has the molecular formula C13H14BrF3N4O2 and a molecular weight of 395.18 g/mol. Its IUPAC name is [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
PubChem CID1222819
Molecular FormulaC13H14BrF3N4O2
Molecular Weight395.18 g/mol
Exact Mass394.03
IUPAC Name[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone
SMILESCn1cc(Br)c(C(=O)N2N=C3CCCC[C@H]3[C@]2(O)C(F)(F)F)n1
InChIInChI=1S/C13H14BrF3N4O2/c1-20-6-8(14)10(19-20)11(22)21-12(23,13(15,16)17)7-4-2-3-5-9(7)18-21/h6-7,23H,2-5H2,1H3/t7-,12+/m1/s1
InChIKeyDZHGRMGZNAUJHL-KRTXAFLBSA-N
XLogP2.44
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.18
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone (CID 1222819) is [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone is Cn1cc(Br)c(C(=O)N2N=C3CCCC[C@H]3[C@]2(O)C(F)(F)F)n1.
What is the InChIKey of [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone?
The InChIKey is DZHGRMGZNAUJHL-KRTXAFLBSA-N. The full InChI is InChI=1S/C13H14BrF3N4O2/c1-20-6-8(14)10(19-20)11(22)21-12(23,13(15,16)17)7-4-2-3-5-9(7)18-21/h6-7,23H,2-5H2,1H3/t7-,12+/m1/s1.
What are the key properties of [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone?
[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone has a molecular weight of 395.18 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-bromo-1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 1222819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).