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

C10H13F3N2O2 — CID 121213213

IUPAC3-[5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
SMILESCC(C)c1[nH]nc(C(F)(F)F)c1CCC(=O)O
InChIInChI=1S/C10H13F3N2O2/c1-5(2)8-6(3-4-7(16)17)9(15-14-8)10(11,12)13/h5H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKLTYJDQNMAZIEZ-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.57
Rot. Bonds4

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

3-[5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid (PubChem CID 121213213) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 3-[5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
PubChem CID121213213
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name3-[5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
SMILESCC(C)c1[nH]nc(C(F)(F)F)c1CCC(=O)O
InChIInChI=1S/C10H13F3N2O2/c1-5(2)8-6(3-4-7(16)17)9(15-14-8)10(11,12)13/h5H,3-4H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKLTYJDQNMAZIEZ-UHFFFAOYSA-N
XLogP2.57
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid (CID 121213213) is 3-[5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid is CC(C)c1[nH]nc(C(F)(F)F)c1CCC(=O)O.
What is the InChIKey of 3-[5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid?
The InChIKey is KLTYJDQNMAZIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-5(2)8-6(3-4-7(16)17)9(15-14-8)10(11,12)13/h5H,3-4H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid?
3-[5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid has a molecular weight of 250.22 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 121213213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).