(4-bromo-1-methylpyrazol-5-yl)-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone

C10H10BrF3N4O2 — CID 4749104

IUPAC(4-bromo-1-methylpyrazol-5-yl)-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
SMILESCC1=CC(O)(C(F)(F)F)N(C(=O)c2c(Br)cnn2C)N1
InChIInChI=1S/C10H10BrF3N4O2/c1-5-3-9(20,10(12,13)14)18(16-5)8(19)7-6(11)4-15-17(7)2/h3-4,16,20H,1-2H3
InChIKeyWRVODEOUUUXLSJ-UHFFFAOYSA-N
MW355.11 g/mol
LogP1.30
Rot. Bonds1

About (4-bromo-1-methylpyrazol-5-yl)-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone

(4-bromo-1-methylpyrazol-5-yl)-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone (PubChem CID 4749104) has the molecular formula C10H10BrF3N4O2 and a molecular weight of 355.11 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-5-yl)-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-5-yl)-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
PubChem CID4749104
Molecular FormulaC10H10BrF3N4O2
Molecular Weight355.11 g/mol
Exact Mass353.99
IUPAC Name(4-bromo-1-methylpyrazol-5-yl)-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
SMILESCC1=CC(O)(C(F)(F)F)N(C(=O)c2c(Br)cnn2C)N1
InChIInChI=1S/C10H10BrF3N4O2/c1-5-3-9(20,10(12,13)14)18(16-5)8(19)7-6(11)4-15-17(7)2/h3-4,16,20H,1-2H3
InChIKeyWRVODEOUUUXLSJ-UHFFFAOYSA-N
XLogP1.30
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.11
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone?
The IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone (CID 4749104) is (4-bromo-1-methylpyrazol-5-yl)-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone.
What is the SMILES notation for (4-bromo-1-methylpyrazol-5-yl)-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone?
The canonical SMILES for (4-bromo-1-methylpyrazol-5-yl)-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone is CC1=CC(O)(C(F)(F)F)N(C(=O)c2c(Br)cnn2C)N1.
What is the InChIKey of (4-bromo-1-methylpyrazol-5-yl)-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone?
The InChIKey is WRVODEOUUUXLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N4O2/c1-5-3-9(20,10(12,13)14)18(16-5)8(19)7-6(11)4-15-17(7)2/h3-4,16,20H,1-2H3.
What are the key properties of (4-bromo-1-methylpyrazol-5-yl)-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone?
(4-bromo-1-methylpyrazol-5-yl)-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone has a molecular weight of 355.11 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrazol-5-yl)-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone is sourced from PubChem (CID 4749104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).