3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid

C17H12ClF3N4O2 — CID 24894143

IUPAC3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid
SMILESO=C(O)CCc1cc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(Cl)nn2)n1
InChIInChI=1S/C17H12ClF3N4O2/c18-14-6-7-15(23-22-14)25-13(9-12(24-25)5-8-16(26)27)10-1-3-11(4-2-10)17(19,20)21/h1-4,6-7,9H,5,8H2,(H,26,27)
InChIKeyWEZGHRPINJYWOY-UHFFFAOYSA-N
MW396.76 g/mol
LogP4.02
Rot. Bonds5

About 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid

3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid (PubChem CID 24894143) has the molecular formula C17H12ClF3N4O2 and a molecular weight of 396.76 g/mol. Its IUPAC name is 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid
PubChem CID24894143
Molecular FormulaC17H12ClF3N4O2
Molecular Weight396.76 g/mol
Exact Mass396.06
IUPAC Name3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid
SMILESO=C(O)CCc1cc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(Cl)nn2)n1
InChIInChI=1S/C17H12ClF3N4O2/c18-14-6-7-15(23-22-14)25-13(9-12(24-25)5-8-16(26)27)10-1-3-11(4-2-10)17(19,20)21/h1-4,6-7,9H,5,8H2,(H,26,27)
InChIKeyWEZGHRPINJYWOY-UHFFFAOYSA-N
XLogP4.02
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.76
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid (CID 24894143) is 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid is O=C(O)CCc1cc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(Cl)nn2)n1.
What is the InChIKey of 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid?
The InChIKey is WEZGHRPINJYWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O2/c18-14-6-7-15(23-22-14)25-13(9-12(24-25)5-8-16(26)27)10-1-3-11(4-2-10)17(19,20)21/h1-4,6-7,9H,5,8H2,(H,26,27).
What are the key properties of 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid?
3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid has a molecular weight of 396.76 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-chloropyridazin-3-yl)-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 24894143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).