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

C15H16ClFN2O2 — CID 79131283

IUPAC3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
SMILESCc1nn(-c2ccc(Cl)c(F)c2)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C15H16ClFN2O2/c1-8(15(20)21)6-12-9(2)18-19(10(12)3)11-4-5-13(16)14(17)7-11/h4-5,7-8H,6H2,1-3H3,(H,20,21)
InChIKeyWDEUGOMPPJJJPH-UHFFFAOYSA-N
MW310.76 g/mol
LogP3.54
Rot. Bonds4

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

3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid (PubChem CID 79131283) has the molecular formula C15H16ClFN2O2 and a molecular weight of 310.76 g/mol. Its IUPAC name is 3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
PubChem CID79131283
Molecular FormulaC15H16ClFN2O2
Molecular Weight310.76 g/mol
Exact Mass310.09
IUPAC Name3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
SMILESCc1nn(-c2ccc(Cl)c(F)c2)c(C)c1CC(C)C(=O)O
InChIInChI=1S/C15H16ClFN2O2/c1-8(15(20)21)6-12-9(2)18-19(10(12)3)11-4-5-13(16)14(17)7-11/h4-5,7-8H,6H2,1-3H3,(H,20,21)
InChIKeyWDEUGOMPPJJJPH-UHFFFAOYSA-N
XLogP3.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 79149652
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
CID 65296368
3-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
CID 65295688
2-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119225822
2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
CID 79225020
3-(3,5-dimethyl-1-pyrimidin-2-ylpyrazol-4-yl)-2-methylpropanoic acid
CID 65296262
N-[2-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
CID 79224678
3-[[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-methylamino]-2-methylpropanoic acid
CID 119227970
3-(3-chloro-5-fluoro-2,6-dimethylphenyl)-2-methylpropanoic acid
CID 84802694
3-[3,5-dimethyl-1-(6-methylpyrimidin-4-yl)pyrazol-4-yl]-2-methylpropanoic acid
CID 65296053
2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid
CID 82514550
methyl 2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 61381106

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid (CID 79131283) is 3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid is Cc1nn(-c2ccc(Cl)c(F)c2)c(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid?
The InChIKey is WDEUGOMPPJJJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O2/c1-8(15(20)21)6-12-9(2)18-19(10(12)3)11-4-5-13(16)14(17)7-11/h4-5,7-8H,6H2,1-3H3,(H,20,21).
What are the key properties of 3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid?
3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid has a molecular weight of 310.76 g/mol, XLogP of 3.54, 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]-2-methylpropanoic acid is sourced from PubChem (CID 79131283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).