(4-bromo-1-methylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C10H10BrF3N4O2 — CID 3604137

IUPAC(4-bromo-1-methylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2nn(C)cc2Br)C(O)(C(F)(F)F)C1
InChIInChI=1S/C10H10BrF3N4O2/c1-5-3-9(20,10(12,13)14)18(15-5)8(19)7-6(11)4-17(2)16-7/h4,20H,3H2,1-2H3
InChIKeyAKGLOEGERQLNQA-UHFFFAOYSA-N
MW355.11 g/mol
LogP1.66
Rot. Bonds1

About (4-bromo-1-methylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

(4-bromo-1-methylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 3604137) has the molecular formula C10H10BrF3N4O2 and a molecular weight of 355.11 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID3604137
Molecular FormulaC10H10BrF3N4O2
Molecular Weight355.11 g/mol
Exact Mass353.99
IUPAC Name(4-bromo-1-methylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2nn(C)cc2Br)C(O)(C(F)(F)F)C1
InChIInChI=1S/C10H10BrF3N4O2/c1-5-3-9(20,10(12,13)14)18(15-5)8(19)7-6(11)4-17(2)16-7/h4,20H,3H2,1-2H3
InChIKeyAKGLOEGERQLNQA-UHFFFAOYSA-N
XLogP1.66
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.11
LogP ≤ 51.66
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)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-bromo-1-methylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 3604137) is (4-bromo-1-methylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-bromo-1-methylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-bromo-1-methylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2nn(C)cc2Br)C(O)(C(F)(F)F)C1.
What is the InChIKey of (4-bromo-1-methylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is AKGLOEGERQLNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N4O2/c1-5-3-9(20,10(12,13)14)18(15-5)8(19)7-6(11)4-17(2)16-7/h4,20H,3H2,1-2H3.
What are the key properties of (4-bromo-1-methylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(4-bromo-1-methylpyrazol-3-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 355.11 g/mol, XLogP of 1.66, 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)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 3604137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).