3,3,3-trifluoro-2-hydroxy-2-(1H-pyrazol-4-yl)propanoic acid

C6H5F3N2O3 — CID 83391748

IUPAC3,3,3-trifluoro-2-hydroxy-2-(1H-pyrazol-4-yl)propanoic acid
SMILESO=C(O)C(O)(c1cn[nH]c1)C(F)(F)F
InChIInChI=1S/C6H5F3N2O3/c7-6(8,9)5(14,4(12)13)3-1-10-11-2-3/h1-2,14H,(H,10,11)(H,12,13)
InChIKeyIHKBCCKHCCWIKT-UHFFFAOYSA-N
MW210.11 g/mol
LogP0.24
Rot. Bonds2

About 3,3,3-trifluoro-2-hydroxy-2-(1H-pyrazol-4-yl)propanoic acid

3,3,3-trifluoro-2-hydroxy-2-(1H-pyrazol-4-yl)propanoic acid (PubChem CID 83391748) has the molecular formula C6H5F3N2O3 and a molecular weight of 210.11 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-(1H-pyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-(1H-pyrazol-4-yl)propanoic acid
PubChem CID83391748
Molecular FormulaC6H5F3N2O3
Molecular Weight210.11 g/mol
Exact Mass210.03
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-(1H-pyrazol-4-yl)propanoic acid
SMILESO=C(O)C(O)(c1cn[nH]c1)C(F)(F)F
InChIInChI=1S/C6H5F3N2O3/c7-6(8,9)5(14,4(12)13)3-1-10-11-2-3/h1-2,14H,(H,10,11)(H,12,13)
InChIKeyIHKBCCKHCCWIKT-UHFFFAOYSA-N
XLogP0.24
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-pyrazol-4-yl)acetic acid hydrochloride
CID 127255517
2-(1H-pyrazol-4-yl)acetic acid
CID 20555351
2,2-difluoro-2-(1H-pyrazol-4-yl)acetic acid hydrochloride
CID 170915940
2,2-Difluoro-2-(1H-pyrazol-4-yl)acetic acid
CID 84716820
2-(5-fluoro-1H-pyrazol-4-yl)acetic acid
CID 115011582
2-fluoro-2-(1H-pyrazol-4-yl)acetic acid
CID 165960933
2-hydroxy-2-(1H-pyrazol-4-yl)propanoic acid
CID 83391497
Ethyl 2-hydroxy-2-(1H-pyrazol-4-yl)acetate
CID 83441148
2-Hydroxy-2-(1H-pyrazol-4-yl)acetic acid
CID 82418017
2-methoxy-2-(1H-pyrazol-4-yl)propanoic acid
CID 83827170
2-ethoxy-2-(1H-pyrazol-4-yl)propanoic acid
CID 84659496
2-propan-2-yloxy-2-(1H-pyrazol-4-yl)propanoic acid
CID 84668190

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-(1H-pyrazol-4-yl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-(1H-pyrazol-4-yl)propanoic acid (CID 83391748) is 3,3,3-trifluoro-2-hydroxy-2-(1H-pyrazol-4-yl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-(1H-pyrazol-4-yl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-(1H-pyrazol-4-yl)propanoic acid is O=C(O)C(O)(c1cn[nH]c1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-(1H-pyrazol-4-yl)propanoic acid?
The InChIKey is IHKBCCKHCCWIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O3/c7-6(8,9)5(14,4(12)13)3-1-10-11-2-3/h1-2,14H,(H,10,11)(H,12,13).
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-(1H-pyrazol-4-yl)propanoic acid?
3,3,3-trifluoro-2-hydroxy-2-(1H-pyrazol-4-yl)propanoic acid has a molecular weight of 210.11 g/mol, XLogP of 0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-2-(1H-pyrazol-4-yl)propanoic acid is sourced from PubChem (CID 83391748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).