2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenoxy]acetic acid

C15H17FN2O3 — CID 167933942

IUPAC2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenoxy]acetic acid
SMILESCC(C)(C)n1cc(-c2ccc(OCC(=O)O)c(F)c2)cn1
InChIInChI=1S/C15H17FN2O3/c1-15(2,3)18-8-11(7-17-18)10-4-5-13(12(16)6-10)21-9-14(19)20/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyOVOQJAQDMKOJON-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.91
Rot. Bonds4

About 2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenoxy]acetic acid

2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenoxy]acetic acid (PubChem CID 167933942) has the molecular formula C15H17FN2O3 and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenoxy]acetic acid
PubChem CID167933942
Molecular FormulaC15H17FN2O3
Molecular Weight292.31 g/mol
Exact Mass292.12
IUPAC Name2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenoxy]acetic acid
SMILESCC(C)(C)n1cc(-c2ccc(OCC(=O)O)c(F)c2)cn1
InChIInChI=1S/C15H17FN2O3/c1-15(2,3)18-8-11(7-17-18)10-4-5-13(12(16)6-10)21-9-14(19)20/h4-8H,9H2,1-3H3,(H,19,20)
InChIKeyOVOQJAQDMKOJON-UHFFFAOYSA-N
XLogP2.91
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]propanoic acid
CID 136556572
1-tert-butyl-3-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 43324410
2-[4-(4-ethoxy-3-fluorophenyl)imidazol-1-yl]acetic acid
CID 82303646
5-(1-tert-butylpyrazol-4-yl)-1H-indole-2-carboxylic acid
CID 136569503
2-(2,4-ditert-butylphenoxy)acetic acid
CID 794760
2-[2-fluoro-4-(1-propylpyrazol-4-yl)phenyl]acetic acid
CID 166241060
[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]methanol
CID 166089100
4-(1-tert-butylpyrazol-4-yl)-N-(1,1,1-trifluorobutan-2-yl)pyridine-2-carboxamide
CID 171682647
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
(1R,3S,4S)-N-[(1S)-1-amino-2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 148971093
2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 71728692

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenoxy]acetic acid?
The IUPAC name of 2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenoxy]acetic acid (CID 167933942) is 2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenoxy]acetic acid is CC(C)(C)n1cc(-c2ccc(OCC(=O)O)c(F)c2)cn1.
What is the InChIKey of 2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenoxy]acetic acid?
The InChIKey is OVOQJAQDMKOJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3/c1-15(2,3)18-8-11(7-17-18)10-4-5-13(12(16)6-10)21-9-14(19)20/h4-8H,9H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenoxy]acetic acid?
2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenoxy]acetic acid has a molecular weight of 292.31 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenoxy]acetic acid is sourced from PubChem (CID 167933942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).