4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

C8H8BrF3N2O2 — CID 19620056

IUPAC4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1cc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C8H8BrF3N2O2/c9-5-4-14(3-1-2-6(15)16)13-7(5)8(10,11)12/h4H,1-3H2,(H,15,16)
InChIKeyFIVMGDRWVLXHEE-UHFFFAOYSA-N
MW301.06 g/mol
LogP2.53
Rot. Bonds4

About 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 19620056) has the molecular formula C8H8BrF3N2O2 and a molecular weight of 301.06 g/mol. Its IUPAC name is 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
PubChem CID19620056
Molecular FormulaC8H8BrF3N2O2
Molecular Weight301.06 g/mol
Exact Mass299.97
IUPAC Name4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1cc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C8H8BrF3N2O2/c9-5-4-14(3-1-2-6(15)16)13-7(5)8(10,11)12/h4H,1-3H2,(H,15,16)
InChIKeyFIVMGDRWVLXHEE-UHFFFAOYSA-N
XLogP2.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.06
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (CID 19620056) is 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is O=C(O)CCCn1cc(Br)c(C(F)(F)F)n1.
What is the InChIKey of 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is FIVMGDRWVLXHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2O2/c9-5-4-14(3-1-2-6(15)16)13-7(5)8(10,11)12/h4H,1-3H2,(H,15,16).
What are the key properties of 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 301.06 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 19620056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).