3-[5-(3,5-dichlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]propanoic acid

C18H13Cl2FN2O2 — CID 164615552

IUPAC3-[5-(3,5-dichlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]propanoic acid
SMILESO=C(O)CCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H13Cl2FN2O2/c19-12-7-11(8-13(20)9-12)17-10-15(3-6-18(24)25)22-23(17)16-4-1-14(21)2-5-16/h1-2,4-5,7-10H,3,6H2,(H,24,25)
InChIKeyVPQCQKZAXMGYJZ-UHFFFAOYSA-N
MW379.22 g/mol
LogP5.00
Rot. Bonds5

About 3-[5-(3,5-dichlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]propanoic acid

3-[5-(3,5-dichlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]propanoic acid (PubChem CID 164615552) has the molecular formula C18H13Cl2FN2O2 and a molecular weight of 379.22 g/mol. Its IUPAC name is 3-[5-(3,5-dichlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3,5-dichlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]propanoic acid
PubChem CID164615552
Molecular FormulaC18H13Cl2FN2O2
Molecular Weight379.22 g/mol
Exact Mass378.03
IUPAC Name3-[5-(3,5-dichlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]propanoic acid
SMILESO=C(O)CCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H13Cl2FN2O2/c19-12-7-11(8-13(20)9-12)17-10-15(3-6-18(24)25)22-23(17)16-4-1-14(21)2-5-16/h1-2,4-5,7-10H,3,6H2,(H,24,25)
InChIKeyVPQCQKZAXMGYJZ-UHFFFAOYSA-N
XLogP5.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.22
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-dichlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-(3,5-dichlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]propanoic acid (CID 164615552) is 3-[5-(3,5-dichlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3,5-dichlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-(3,5-dichlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]propanoic acid is O=C(O)CCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-[5-(3,5-dichlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]propanoic acid?
The InChIKey is VPQCQKZAXMGYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2FN2O2/c19-12-7-11(8-13(20)9-12)17-10-15(3-6-18(24)25)22-23(17)16-4-1-14(21)2-5-16/h1-2,4-5,7-10H,3,6H2,(H,24,25).
What are the key properties of 3-[5-(3,5-dichlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]propanoic acid?
3-[5-(3,5-dichlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]propanoic acid has a molecular weight of 379.22 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-dichlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 164615552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).