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

C9H11F3N2O2 — CID 105497422

IUPAC2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanoic acid
SMILESCn1nc(C(C)(C)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-8(2,7(15)16)5-4-6(9(10,11)12)14(3)13-5/h4H,1-3H3,(H,15,16)
InChIKeyHCMUSTNCCYLYIO-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.80
Rot. Bonds2

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

2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanoic acid (PubChem CID 105497422) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanoic acid
PubChem CID105497422
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanoic acid
SMILESCn1nc(C(C)(C)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-8(2,7(15)16)5-4-6(9(10,11)12)14(3)13-5/h4H,1-3H3,(H,15,16)
InChIKeyHCMUSTNCCYLYIO-UHFFFAOYSA-N
XLogP1.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanoic acid (CID 105497422) is 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanoic acid is Cn1nc(C(C)(C)C(=O)O)cc1C(F)(F)F.
What is the InChIKey of 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanoic acid?
The InChIKey is HCMUSTNCCYLYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-8(2,7(15)16)5-4-6(9(10,11)12)14(3)13-5/h4H,1-3H3,(H,15,16).
What are the key properties of 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanoic acid?
2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanoic acid has a molecular weight of 236.19 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 105497422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).