2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid

C16H20N2O2 — CID 82514550

IUPAC2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid
SMILESCc1nn(-c2ccc(CC(C)C(=O)O)cc2)c(C)c1C
InChIInChI=1S/C16H20N2O2/c1-10(16(19)20)9-14-5-7-15(8-6-14)18-13(4)11(2)12(3)17-18/h5-8,10H,9H2,1-4H3,(H,19,20)
InChIKeyNTVXCGVPHXQOSG-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.06
Rot. Bonds4

About 2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid

2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid (PubChem CID 82514550) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid
PubChem CID82514550
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid
SMILESCc1nn(-c2ccc(CC(C)C(=O)O)cc2)c(C)c1C
InChIInChI=1S/C16H20N2O2/c1-10(16(19)20)9-14-5-7-15(8-6-14)18-13(4)11(2)12(3)17-18/h5-8,10H,9H2,1-4H3,(H,19,20)
InChIKeyNTVXCGVPHXQOSG-UHFFFAOYSA-N
XLogP3.06
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513590
3,4,5-trimethyl-1-(4-propan-2-ylphenyl)pyrazole
CID 166116933
3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid
CID 82514060
1-[4-(bromomethyl)phenyl]-3,4,5-trimethylpyrazole
CID 107085891
(1R)-1-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanamine
CID 78937591
2-methyl-3-[4-(1,2,4-triazol-1-yl)phenyl]propanoic acid
CID 82513030
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid
CID 82512928
3-[1-(4-chloro-3-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoic acid
CID 79131283
2-[N-nitroso-4-(3,4,5-trimethylpyrazol-1-yl)anilino]-2-phenylacetic acid
CID 12618316
2-methyl-4-(3,4,5-trimethylpyrazol-1-yl)benzoic acid
CID 62134606
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid (CID 82514550) is 2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid is Cc1nn(-c2ccc(CC(C)C(=O)O)cc2)c(C)c1C.
What is the InChIKey of 2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid?
The InChIKey is NTVXCGVPHXQOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10(16(19)20)9-14-5-7-15(8-6-14)18-13(4)11(2)12(3)17-18/h5-8,10H,9H2,1-4H3,(H,19,20).
What are the key properties of 2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid?
2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid has a molecular weight of 272.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 82514550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).