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

C14H13F3N2O2 — CID 105424032

IUPAC2-methyl-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propanoic acid
SMILESCC(Cc1[nH]ncc1-c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H13F3N2O2/c1-8(13(20)21)5-12-11(7-18-19-12)9-3-2-4-10(6-9)14(15,16)17/h2-4,6-8H,5H2,1H3,(H,18,19)(H,20,21)
InChIKeyOYAHAODAROOKBY-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.36
Rot. Bonds4

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

2-methyl-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propanoic acid (PubChem CID 105424032) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propanoic acid
PubChem CID105424032
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name2-methyl-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propanoic acid
SMILESCC(Cc1[nH]ncc1-c1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H13F3N2O2/c1-8(13(20)21)5-12-11(7-18-19-12)9-3-2-4-10(6-9)14(15,16)17/h2-4,6-8H,5H2,1H3,(H,18,19)(H,20,21)
InChIKeyOYAHAODAROOKBY-UHFFFAOYSA-N
XLogP3.36
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(3-bromophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid
CID 105424053
2-methyl-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]propanoic acid
CID 105423638
3-methyl-4-[3-(trifluoromethyl)phenyl]-1H-pyridazin-6-one
CID 10682335
2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 166815793
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
N-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 154654049
N-[(4-methyl-1H-pyrazol-5-yl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 155953936
2-hydroxy-1-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propan-1-one
CID 70930857
(2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid
CID 11652705
6-(hydroxymethyl)-5-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 133091897
2-[3,6-bis[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetic acid
CID 134623875
2-hydroxy-2-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 118841259

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propanoic acid (CID 105424032) is 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propanoic acid is CC(Cc1[nH]ncc1-c1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propanoic acid?
The InChIKey is OYAHAODAROOKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-8(13(20)21)5-12-11(7-18-19-12)9-3-2-4-10(6-9)14(15,16)17/h2-4,6-8H,5H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propanoic acid?
2-methyl-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propanoic acid has a molecular weight of 298.26 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propanoic acid is sourced from PubChem (CID 105424032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).