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

C11H12BrF3N4O2 — CID 5053806

IUPAC(4-bromo-1,3-dimethylpyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2c(Br)c(C)nn2C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H12BrF3N4O2/c1-5-4-10(21,11(13,14)15)19(16-5)9(20)8-7(12)6(2)17-18(8)3/h21H,4H2,1-3H3
InChIKeyVLCUJCHCNVGHIO-UHFFFAOYSA-N
MW369.14 g/mol
LogP1.96
Rot. Bonds1

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

(4-bromo-1,3-dimethylpyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 5053806) has the molecular formula C11H12BrF3N4O2 and a molecular weight of 369.14 g/mol. Its IUPAC name is (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1,3-dimethylpyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID5053806
Molecular FormulaC11H12BrF3N4O2
Molecular Weight369.14 g/mol
Exact Mass368.01
IUPAC Name(4-bromo-1,3-dimethylpyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC1=NN(C(=O)c2c(Br)c(C)nn2C)C(O)(C(F)(F)F)C1
InChIInChI=1S/C11H12BrF3N4O2/c1-5-4-10(21,11(13,14)15)19(16-5)9(20)8-7(12)6(2)17-18(8)3/h21H,4H2,1-3H3
InChIKeyVLCUJCHCNVGHIO-UHFFFAOYSA-N
XLogP1.96
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.14
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 5053806) is (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC1=NN(C(=O)c2c(Br)c(C)nn2C)C(O)(C(F)(F)F)C1.
What is the InChIKey of (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is VLCUJCHCNVGHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N4O2/c1-5-4-10(21,11(13,14)15)19(16-5)9(20)8-7(12)6(2)17-18(8)3/h21H,4H2,1-3H3.
What are the key properties of (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(4-bromo-1,3-dimethylpyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 369.14 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1,3-dimethylpyrazol-5-yl)-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 5053806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).