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

C13H14BrF3N4O2 — CID 4249223

IUPAC(4-bromo-1-methylpyrazol-3-yl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
SMILESCn1cc(Br)c(C(=O)N2N=C3CCCCC3C2(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
InChIKeyDZHGRMGZNAUJHL-UHFFFAOYSA-N
MW395.18 g/mol
LogP2.44
Rot. Bonds1

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

(4-bromo-1-methylpyrazol-3-yl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone (PubChem CID 4249223) has the molecular formula C13H14BrF3N4O2 and a molecular weight of 395.18 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-3-yl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-3-yl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
PubChem CID4249223
Molecular FormulaC13H14BrF3N4O2
Molecular Weight395.18 g/mol
Exact Mass394.03
IUPAC Name(4-bromo-1-methylpyrazol-3-yl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone
SMILESCn1cc(Br)c(C(=O)N2N=C3CCCCC3C2(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
InChIKeyDZHGRMGZNAUJHL-UHFFFAOYSA-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 (4-bromo-1-methylpyrazol-3-yl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone?
The IUPAC name of (4-bromo-1-methylpyrazol-3-yl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone (CID 4249223) is (4-bromo-1-methylpyrazol-3-yl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone.
What is the SMILES notation for (4-bromo-1-methylpyrazol-3-yl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone?
The canonical SMILES for (4-bromo-1-methylpyrazol-3-yl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone is Cn1cc(Br)c(C(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)n1.
What is the InChIKey of (4-bromo-1-methylpyrazol-3-yl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone?
The InChIKey is DZHGRMGZNAUJHL-UHFFFAOYSA-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.
What are the key properties of (4-bromo-1-methylpyrazol-3-yl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone?
(4-bromo-1-methylpyrazol-3-yl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-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 (4-bromo-1-methylpyrazol-3-yl)-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]methanone is sourced from PubChem (CID 4249223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).