2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid

C8H8BrF3N2O2 — CID 17024731

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
SMILESCc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)O
InChIInChI=1S/C8H8BrF3N2O2/c1-3-5(9)6(8(10,11)12)13-14(3)4(2)7(15)16/h4H,1-2H3,(H,15,16)
InChIKeyDJOJMQVILNQNNZ-UHFFFAOYSA-N
MW301.06 g/mol
LogP2.62
Rot. Bonds2

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid (PubChem CID 17024731) has the molecular formula C8H8BrF3N2O2 and a molecular weight of 301.06 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
PubChem CID17024731
Molecular FormulaC8H8BrF3N2O2
Molecular Weight301.06 g/mol
Exact Mass299.97
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
SMILESCc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)O
InChIInChI=1S/C8H8BrF3N2O2/c1-3-5(9)6(8(10,11)12)13-14(3)4(2)7(15)16/h4H,1-2H3,(H,15,16)
InChIKeyDJOJMQVILNQNNZ-UHFFFAOYSA-N
XLogP2.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.06
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid (CID 17024731) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid is Cc1c(Br)c(C(F)(F)F)nn1C(C)C(=O)O.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The InChIKey is DJOJMQVILNQNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2O2/c1-3-5(9)6(8(10,11)12)13-14(3)4(2)7(15)16/h4H,1-2H3,(H,15,16).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid has a molecular weight of 301.06 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 17024731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).