3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]propanoic acid

C18H14ClFN2O2 — CID 91871978

IUPAC3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2ccc(F)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClFN2O2/c19-14-4-1-12(2-5-14)18-13(3-10-17(23)24)11-22(21-18)16-8-6-15(20)7-9-16/h1-2,4-9,11H,3,10H2,(H,23,24)
InChIKeyMIVCULYIXAMDOY-UHFFFAOYSA-N
MW344.77 g/mol
LogP4.35
Rot. Bonds5

About 3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]propanoic acid

3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]propanoic acid (PubChem CID 91871978) has the molecular formula C18H14ClFN2O2 and a molecular weight of 344.77 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]propanoic acid
PubChem CID91871978
Molecular FormulaC18H14ClFN2O2
Molecular Weight344.77 g/mol
Exact Mass344.07
IUPAC Name3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(-c2ccc(F)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClFN2O2/c19-14-4-1-12(2-5-14)18-13(3-10-17(23)24)11-22(21-18)16-8-6-15(20)7-9-16/h1-2,4-9,11H,3,10H2,(H,23,24)
InChIKeyMIVCULYIXAMDOY-UHFFFAOYSA-N
XLogP4.35
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]propanoic acid
CID 91871983
3-[1-(4-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid
CID 91871950
3-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid
CID 91871979
3-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid
CID 91871952
2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 20542672
CID 67048003
CID 67048003
3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-methylpropanamide
CID 164628884
2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]acetic acid
CID 20542726
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-methylbenzamide
CID 18209870
2-chloro-N-[2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethyl]acetamide
CID 167935958
[1-(4-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methanol
CID 3820549
3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-cyclopropylsulfonylpropanamide
CID 164618622

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]propanoic acid (CID 91871978) is 3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]propanoic acid is O=C(O)CCc1cn(-c2ccc(F)cc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]propanoic acid?
The InChIKey is MIVCULYIXAMDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O2/c19-14-4-1-12(2-5-14)18-13(3-10-17(23)24)11-22(21-18)16-8-6-15(20)7-9-16/h1-2,4-9,11H,3,10H2,(H,23,24).
What are the key properties of 3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]propanoic acid?
3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]propanoic acid has a molecular weight of 344.77 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 91871978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).