2-methyl-3-(3-methylpyrazol-1-yl)propanoic acid

C8H12N2O2 — CID 3137773

IUPAC2-methyl-3-(3-methylpyrazol-1-yl)propanoic acid
SMILESCc1ccn(CC(C)C(=O)O)n1
InChIInChI=1S/C8H12N2O2/c1-6(8(11)12)5-10-4-3-7(2)9-10/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKeyARJKQIWTIXNRAC-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.91
Rot. Bonds3

About 2-methyl-3-(3-methylpyrazol-1-yl)propanoic acid

2-methyl-3-(3-methylpyrazol-1-yl)propanoic acid (PubChem CID 3137773) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-methyl-3-(3-methylpyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methylpyrazol-1-yl)propanoic acid
PubChem CID3137773
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2-methyl-3-(3-methylpyrazol-1-yl)propanoic acid
SMILESCc1ccn(CC(C)C(=O)O)n1
InChIInChI=1S/C8H12N2O2/c1-6(8(11)12)5-10-4-3-7(2)9-10/h3-4,6H,5H2,1-2H3,(H,11,12)
InChIKeyARJKQIWTIXNRAC-UHFFFAOYSA-N
XLogP0.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methylpyrazol-1-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(3-methylpyrazol-1-yl)propanoic acid (CID 3137773) is 2-methyl-3-(3-methylpyrazol-1-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(3-methylpyrazol-1-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(3-methylpyrazol-1-yl)propanoic acid is Cc1ccn(CC(C)C(=O)O)n1.
What is the InChIKey of 2-methyl-3-(3-methylpyrazol-1-yl)propanoic acid?
The InChIKey is ARJKQIWTIXNRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6(8(11)12)5-10-4-3-7(2)9-10/h3-4,6H,5H2,1-2H3,(H,11,12).
What are the key properties of 2-methyl-3-(3-methylpyrazol-1-yl)propanoic acid?
2-methyl-3-(3-methylpyrazol-1-yl)propanoic acid has a molecular weight of 168.20 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylpyrazol-1-yl)propanoic acid is sourced from PubChem (CID 3137773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).