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

C13H12Cl2N2O2 — CID 82528185

IUPAC3-[1-(3,5-dichlorophenyl)-5-methylpyrazol-4-yl]propanoic acid
SMILESCc1c(CCC(=O)O)cnn1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H12Cl2N2O2/c1-8-9(2-3-13(18)19)7-16-17(8)12-5-10(14)4-11(15)6-12/h4-7H,2-3H2,1H3,(H,18,19)
InChIKeyLGESRCVFZBOYKF-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.50
Rot. Bonds4

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

3-[1-(3,5-dichlorophenyl)-5-methylpyrazol-4-yl]propanoic acid (PubChem CID 82528185) has the molecular formula C13H12Cl2N2O2 and a molecular weight of 299.16 g/mol. Its IUPAC name is 3-[1-(3,5-dichlorophenyl)-5-methylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,5-dichlorophenyl)-5-methylpyrazol-4-yl]propanoic acid
PubChem CID82528185
Molecular FormulaC13H12Cl2N2O2
Molecular Weight299.16 g/mol
Exact Mass298.03
IUPAC Name3-[1-(3,5-dichlorophenyl)-5-methylpyrazol-4-yl]propanoic acid
SMILESCc1c(CCC(=O)O)cnn1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H12Cl2N2O2/c1-8-9(2-3-13(18)19)7-16-17(8)12-5-10(14)4-11(15)6-12/h4-7H,2-3H2,1H3,(H,18,19)
InChIKeyLGESRCVFZBOYKF-UHFFFAOYSA-N
XLogP3.50
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dichlorophenyl)-5-methylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3,5-dichlorophenyl)-5-methylpyrazol-4-yl]propanoic acid (CID 82528185) is 3-[1-(3,5-dichlorophenyl)-5-methylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3,5-dichlorophenyl)-5-methylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3,5-dichlorophenyl)-5-methylpyrazol-4-yl]propanoic acid is Cc1c(CCC(=O)O)cnn1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-[1-(3,5-dichlorophenyl)-5-methylpyrazol-4-yl]propanoic acid?
The InChIKey is LGESRCVFZBOYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2/c1-8-9(2-3-13(18)19)7-16-17(8)12-5-10(14)4-11(15)6-12/h4-7H,2-3H2,1H3,(H,18,19).
What are the key properties of 3-[1-(3,5-dichlorophenyl)-5-methylpyrazol-4-yl]propanoic acid?
3-[1-(3,5-dichlorophenyl)-5-methylpyrazol-4-yl]propanoic acid has a molecular weight of 299.16 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dichlorophenyl)-5-methylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 82528185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).