2-[4-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]propanoic acid

C17H20FN3O4 — CID 136556572

IUPAC2-[4-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]propanoic acid
SMILESCC(Oc1ccc(NC(=O)c2cnn(C(C)(C)C)c2)cc1F)C(=O)O
InChIInChI=1S/C17H20FN3O4/c1-10(16(23)24)25-14-6-5-12(7-13(14)18)20-15(22)11-8-19-21(9-11)17(2,3)4/h5-10H,1-4H3,(H,20,22)(H,23,24)
InChIKeyLXLJEUGYIXOVIV-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.88
Rot. Bonds5

About 2-[4-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]propanoic acid

2-[4-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]propanoic acid (PubChem CID 136556572) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-[4-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]propanoic acid
PubChem CID136556572
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name2-[4-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]propanoic acid
SMILESCC(Oc1ccc(NC(=O)c2cnn(C(C)(C)C)c2)cc1F)C(=O)O
InChIInChI=1S/C17H20FN3O4/c1-10(16(23)24)25-14-6-5-12(7-13(14)18)20-15(22)11-8-19-21(9-11)17(2,3)4/h5-10H,1-4H3,(H,20,22)(H,23,24)
InChIKeyLXLJEUGYIXOVIV-UHFFFAOYSA-N
XLogP2.88
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(difluoromethoxy)-3-fluorophenyl]-4-(4-methylpyrazol-1-yl)benzamide
CID 87026056
N-(2-acetamido-1,3-benzothiazol-6-yl)-1-tert-butylpyrazole-4-carboxamide
CID 51123617
2-[4-[(2,2-difluoro-1-methylcyclopropanecarbonyl)amino]-2-fluorophenoxy]propanoic acid
CID 136556558
1-benzyl-N-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxamide
CID 86996428
1-tert-butyl-N-[2-(5-chloro-2-pyridinyl)-3H-benzimidazol-5-yl]pyrazole-4-carboxamide
CID 71855655
(2S)-2-(2,4-difluorophenoxy)propanoic acid
CID 7268787
N-(1-tert-butylpyrazol-4-yl)-3-methoxy-4-methylbenzamide
CID 86860510
N-(3,4-difluorophenyl)-3-methoxy-4-propan-2-yloxybenzamide
CID 51159004
2-[4-(1-tert-butylpyrazol-4-yl)-2-fluorophenoxy]acetic acid
CID 167933942
2-[4-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-fluorophenoxy]propanoic acid
CID 136556585
2-[2-fluoro-4-[[2-(5-methyl-1,2-oxazol-3-yl)acetyl]amino]phenoxy]propanoic acid
CID 136556563
(2S)-2-[4-[(4-fluorophenyl)carbamoyl]phenoxy]propanoic acid
CID 733394

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]propanoic acid?
The IUPAC name of 2-[4-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]propanoic acid (CID 136556572) is 2-[4-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]propanoic acid is CC(Oc1ccc(NC(=O)c2cnn(C(C)(C)C)c2)cc1F)C(=O)O.
What is the InChIKey of 2-[4-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]propanoic acid?
The InChIKey is LXLJEUGYIXOVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-10(16(23)24)25-14-6-5-12(7-13(14)18)20-15(22)11-8-19-21(9-11)17(2,3)4/h5-10H,1-4H3,(H,20,22)(H,23,24).
What are the key properties of 2-[4-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]propanoic acid?
2-[4-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]propanoic acid has a molecular weight of 349.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-fluorophenoxy]propanoic acid is sourced from PubChem (CID 136556572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).