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

C9H11F3N2O2 — CID 7017099

IUPAC(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)nn1C[C@H](C)C(=O)O
InChIInChI=1S/C9H11F3N2O2/c1-5(8(15)16)4-14-6(2)3-7(13-14)9(10,11)12/h3,5H,4H2,1-2H3,(H,15,16)/t5-/m0/s1
InChIKeyXPHVOMAZLMVCFI-YFKPBYRVSA-N
MW236.19 g/mol
LogP1.93
Rot. Bonds3

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

(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid (PubChem CID 7017099) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is (2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
PubChem CID7017099
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)nn1C[C@H](C)C(=O)O
InChIInChI=1S/C9H11F3N2O2/c1-5(8(15)16)4-14-6(2)3-7(13-14)9(10,11)12/h3,5H,4H2,1-2H3,(H,15,16)/t5-/m0/s1
InChIKeyXPHVOMAZLMVCFI-YFKPBYRVSA-N
XLogP1.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 45154034
(2R)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 35527896
(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid
CID 845395
N'-hydroxy-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanimidamide
CID 19614626
2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-phenylpropyl)propanamide
CID 19566440
N-(2-hydroxyphenyl)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566347
(2S)-2-methyl-N-(4-methylcyclohexyl)-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 51391361
N-(3,4-dichlorophenyl)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566376
N-(2-adamantyl)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 4868032
(2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 40641965
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566415
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 19576698

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid (CID 7017099) is (2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid is Cc1cc(C(F)(F)F)nn1C[C@H](C)C(=O)O.
What is the InChIKey of (2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
The InChIKey is XPHVOMAZLMVCFI-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5(8(15)16)4-14-6(2)3-7(13-14)9(10,11)12/h3,5H,4H2,1-2H3,(H,15,16)/t5-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid?
(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid has a molecular weight of 236.19 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 7017099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).