4-bromo-1-methyl-N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)pyrazole-3-carboxamide

C10H13BrF3N3O2 — CID 138012453

IUPAC4-bromo-1-methyl-N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)pyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)NC(C)(C)C(O)C(F)(F)F)n1
InChIInChI=1S/C10H13BrF3N3O2/c1-9(2,8(19)10(12,13)14)15-7(18)6-5(11)4-17(3)16-6/h4,8,19H,1-3H3,(H,15,18)
InChIKeyUMPXKUWKJPVNHP-UHFFFAOYSA-N
MW344.13 g/mol
LogP1.61
Rot. Bonds3

About 4-bromo-1-methyl-N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)pyrazole-3-carboxamide

4-bromo-1-methyl-N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)pyrazole-3-carboxamide (PubChem CID 138012453) has the molecular formula C10H13BrF3N3O2 and a molecular weight of 344.13 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)pyrazole-3-carboxamide
PubChem CID138012453
Molecular FormulaC10H13BrF3N3O2
Molecular Weight344.13 g/mol
Exact Mass343.01
IUPAC Name4-bromo-1-methyl-N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)pyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)NC(C)(C)C(O)C(F)(F)F)n1
InChIInChI=1S/C10H13BrF3N3O2/c1-9(2,8(19)10(12,13)14)15-7(18)6-5(11)4-17(3)16-6/h4,8,19H,1-3H3,(H,15,18)
InChIKeyUMPXKUWKJPVNHP-UHFFFAOYSA-N
XLogP1.61
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)pyrazole-3-carboxamide (CID 138012453) is 4-bromo-1-methyl-N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)pyrazole-3-carboxamide is Cn1cc(Br)c(C(=O)NC(C)(C)C(O)C(F)(F)F)n1.
What is the InChIKey of 4-bromo-1-methyl-N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)pyrazole-3-carboxamide?
The InChIKey is UMPXKUWKJPVNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF3N3O2/c1-9(2,8(19)10(12,13)14)15-7(18)6-5(11)4-17(3)16-6/h4,8,19H,1-3H3,(H,15,18).
What are the key properties of 4-bromo-1-methyl-N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)pyrazole-3-carboxamide?
4-bromo-1-methyl-N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)pyrazole-3-carboxamide has a molecular weight of 344.13 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 138012453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).