4,4,4-trifluoro-3-pyrazol-1-ylbutanoic acid

C7H7F3N2O2 — CID 63072862

IUPAC4,4,4-trifluoro-3-pyrazol-1-ylbutanoic acid
SMILESO=C(O)CC(n1cccn1)C(F)(F)F
InChIInChI=1S/C7H7F3N2O2/c8-7(9,10)5(4-6(13)14)12-3-1-2-11-12/h1-3,5H,4H2,(H,13,14)
InChIKeyKMYZQFSKQZWVLP-UHFFFAOYSA-N
MW208.14 g/mol
LogP1.46
Rot. Bonds3

About 4,4,4-trifluoro-3-pyrazol-1-ylbutanoic acid

4,4,4-trifluoro-3-pyrazol-1-ylbutanoic acid (PubChem CID 63072862) has the molecular formula C7H7F3N2O2 and a molecular weight of 208.14 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-pyrazol-1-ylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-pyrazol-1-ylbutanoic acid
PubChem CID63072862
Molecular FormulaC7H7F3N2O2
Molecular Weight208.14 g/mol
Exact Mass208.05
IUPAC Name4,4,4-trifluoro-3-pyrazol-1-ylbutanoic acid
SMILESO=C(O)CC(n1cccn1)C(F)(F)F
InChIInChI=1S/C7H7F3N2O2/c8-7(9,10)5(4-6(13)14)12-3-1-2-11-12/h1-3,5H,4H2,(H,13,14)
InChIKeyKMYZQFSKQZWVLP-UHFFFAOYSA-N
XLogP1.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

alpha-amino-1H-pyrazole-1-propanoic acid
CID 119630
Pyrazole-1-butyric acid
CID 3066548
beta-Pyrazol-1-ylalanine
CID 151491
3-(1H-pyrazol-1-yl)propanoic acid
CID 1092972
3-(1H-Pyrazol-1-yl)butanoic acid
CID 3159310
2-methyl-3-(1H-pyrazol-1-yl)propanoic acid
CID 6483897
2-(1H-Pyrazol-1-yl)propanoic acid
CID 16793133
2-fluoro-2-(1H-pyrazol-1-yl)acetic acid
CID 81298696
(S)-2-(1-pyrazolyl)propionic acid
CID 42574694
3-(3-Iodo-1H-pyrazol-1-yl)propanoic acid
CID 79787206
2,2-dimethyl-3-(1H-pyrazol-1-yl)propanoic acid hydrochloride
CID 155973341
methyl 2-fluoro-3-(1H-pyrazol-1-yl)propanoate
CID 175669386

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-pyrazol-1-ylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-pyrazol-1-ylbutanoic acid (CID 63072862) is 4,4,4-trifluoro-3-pyrazol-1-ylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-pyrazol-1-ylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-pyrazol-1-ylbutanoic acid is O=C(O)CC(n1cccn1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-pyrazol-1-ylbutanoic acid?
The InChIKey is KMYZQFSKQZWVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2/c8-7(9,10)5(4-6(13)14)12-3-1-2-11-12/h1-3,5H,4H2,(H,13,14).
What are the key properties of 4,4,4-trifluoro-3-pyrazol-1-ylbutanoic acid?
4,4,4-trifluoro-3-pyrazol-1-ylbutanoic acid has a molecular weight of 208.14 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-pyrazol-1-ylbutanoic acid is sourced from PubChem (CID 63072862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).