3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid

C13H13FN2O2 — CID 105423684

IUPAC3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid
SMILESCC(Cc1[nH]ncc1-c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H13FN2O2/c1-8(13(17)18)6-12-11(7-15-16-12)9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeySWANUXARXYYGRN-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.48
Rot. Bonds4

About 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid

3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid (PubChem CID 105423684) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid
PubChem CID105423684
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid
SMILESCC(Cc1[nH]ncc1-c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H13FN2O2/c1-8(13(17)18)6-12-11(7-15-16-12)9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeySWANUXARXYYGRN-UHFFFAOYSA-N
XLogP2.48
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]propanoic acid
CID 105423638
3-[4-(3-bromophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid
CID 105424053
2-methyl-3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]propanoic acid
CID 105424032
2-methyl-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]propanoic acid
CID 105423639
4-[5-(2-aminopropyl)-1H-pyrazol-4-yl]phenol
CID 105423241
4-[4-(4-fluorophenyl)phenyl]-2-methyl-4-oxobutanoic acid
CID 24835772
ethyl 2-amino-3-[4-(4-ethylphenyl)-1H-pyrazol-5-yl]propanoate
CID 170885621
3-(5-fluoro-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid
CID 83859681
N-(2-aminoethyl)-4-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19768638
3-(5-tert-butyl-1H-pyrazol-4-yl)-2-methylpropanoic acid
CID 83834819
5-(4-fluorophenyl)-4-(4-methylselenonylphenyl)-1H-pyridazin-6-one
CID 10271736
3-(4-fluoro-3-phenylphenyl)-2-methylpropanoic acid
CID 117399352

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid (CID 105423684) is 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid is CC(Cc1[nH]ncc1-c1ccc(F)cc1)C(=O)O.
What is the InChIKey of 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid?
The InChIKey is SWANUXARXYYGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c1-8(13(17)18)6-12-11(7-15-16-12)9-2-4-10(14)5-3-9/h2-5,7-8H,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid?
3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid has a molecular weight of 248.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 105423684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).