3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid

C14H14ClFN2O2 — CID 79149389

IUPAC3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(Cl)c(F)c2)c(C)c1CCC(=O)O
InChIInChI=1S/C14H14ClFN2O2/c1-8-11(4-6-14(19)20)9(2)18(17-8)10-3-5-12(15)13(16)7-10/h3,5,7H,4,6H2,1-2H3,(H,19,20)
InChIKeySKEVEBMTSPEIKD-UHFFFAOYSA-N
MW296.73 g/mol
LogP3.30
Rot. Bonds4

About 3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid

3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid (PubChem CID 79149389) has the molecular formula C14H14ClFN2O2 and a molecular weight of 296.73 g/mol. Its IUPAC name is 3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
PubChem CID79149389
Molecular FormulaC14H14ClFN2O2
Molecular Weight296.73 g/mol
Exact Mass296.07
IUPAC Name3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(Cl)c(F)c2)c(C)c1CCC(=O)O
InChIInChI=1S/C14H14ClFN2O2/c1-8-11(4-6-14(19)20)9(2)18(17-8)10-3-5-12(15)13(16)7-10/h3,5,7H,4,6H2,1-2H3,(H,19,20)
InChIKeySKEVEBMTSPEIKD-UHFFFAOYSA-N
XLogP3.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid (CID 79149389) is 3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid is Cc1nn(-c2ccc(Cl)c(F)c2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
The InChIKey is SKEVEBMTSPEIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O2/c1-8-11(4-6-14(19)20)9(2)18(17-8)10-3-5-12(15)13(16)7-10/h3,5,7H,4,6H2,1-2H3,(H,19,20).
What are the key properties of 3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid?
3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid has a molecular weight of 296.73 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 79149389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).