2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid

C13H12ClFN2O2 — CID 79149652

IUPAC2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(-c2ccc(Cl)c(F)c2)c(C)c1CC(=O)O
InChIInChI=1S/C13H12ClFN2O2/c1-7-10(6-13(18)19)8(2)17(16-7)9-3-4-11(14)12(15)5-9/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyNHXZDPIVNPCNHB-UHFFFAOYSA-N
MW282.70 g/mol
LogP2.91
Rot. Bonds3

About 2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 79149652) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is 2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID79149652
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Name2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(-c2ccc(Cl)c(F)c2)c(C)c1CC(=O)O
InChIInChI=1S/C13H12ClFN2O2/c1-7-10(6-13(18)19)8(2)17(16-7)9-3-4-11(14)12(15)5-9/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyNHXZDPIVNPCNHB-UHFFFAOYSA-N
XLogP2.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid (CID 79149652) is 2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(-c2ccc(Cl)c(F)c2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is NHXZDPIVNPCNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-7-10(6-13(18)19)8(2)17(16-7)9-3-4-11(14)12(15)5-9/h3-5H,6H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 282.70 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 79149652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).