(2S)-2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

C8H8BrF3N2O2 — CID 42552207

IUPAC(2S)-2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)n1cc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C8H8BrF3N2O2/c1-2-5(7(15)16)14-3-4(9)6(13-14)8(10,11)12/h3,5H,2H2,1H3,(H,15,16)/t5-/m0/s1
InChIKeyIOZRYBVEBFELCA-YFKPBYRVSA-N
MW301.06 g/mol
LogP2.70
Rot. Bonds3

About (2S)-2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid

(2S)-2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 42552207) has the molecular formula C8H8BrF3N2O2 and a molecular weight of 301.06 g/mol. Its IUPAC name is (2S)-2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
PubChem CID42552207
Molecular FormulaC8H8BrF3N2O2
Molecular Weight301.06 g/mol
Exact Mass299.97
IUPAC Name(2S)-2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)n1cc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C8H8BrF3N2O2/c1-2-5(7(15)16)14-3-4(9)6(13-14)8(10,11)12/h3,5H,2H2,1H3,(H,15,16)/t5-/m0/s1
InChIKeyIOZRYBVEBFELCA-YFKPBYRVSA-N
XLogP2.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.06
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-5-methyl-1H-pyrazol-1-yl)acetic acid
CID 3405384
1H-Pyrazole-1-acetic acid, 4-bromo-3-methyl-
CID 4074139
ethyl 2-(4-bromo-3-methyl-1H-pyrazol-1-yl)acetate
CID 4548072
2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 19616392
2-(4-iodo-5-methyl-1H-pyrazol-1-yl)butanoic acid
CID 60136725
1H-Pyrazole-1-acetic acid, alpha-ethyl-4-iodo-3-methyl-
CID 60136727
2-[4-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 86208017
2-methyl-2-[4-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 119053475
2-(4-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)butanoic acid
CID 119055638
[4-bromo-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
CID 19576725
2-[3-(trifluoromethyl)-1H-pyrazol-1-yl]butanoic acid
CID 19620739
3-methyl-2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)butanoic acid
CID 43670354

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid (CID 42552207) is (2S)-2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is CC[C@@H](C(=O)O)n1cc(Br)c(C(F)(F)F)n1.
What is the InChIKey of (2S)-2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is IOZRYBVEBFELCA-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H8BrF3N2O2/c1-2-5(7(15)16)14-3-4(9)6(13-14)8(10,11)12/h3,5H,2H2,1H3,(H,15,16)/t5-/m0/s1.
What are the key properties of (2S)-2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
(2S)-2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 301.06 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 42552207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).