2,2-dimethyl-3-pyrazol-1-ylpropanoic acid

C8H12N2O2 — CID 79629551

IUPAC2,2-dimethyl-3-pyrazol-1-ylpropanoic acid
SMILESCC(C)(Cn1cccn1)C(=O)O
InChIInChI=1S/C8H12N2O2/c1-8(2,7(11)12)6-10-5-3-4-9-10/h3-5H,6H2,1-2H3,(H,11,12)
InChIKeyBASCMEHCBVMWLO-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.99
Rot. Bonds3

About 2,2-dimethyl-3-pyrazol-1-ylpropanoic acid

2,2-dimethyl-3-pyrazol-1-ylpropanoic acid (PubChem CID 79629551) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2,2-dimethyl-3-pyrazol-1-ylpropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-pyrazol-1-ylpropanoic acid
PubChem CID79629551
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name2,2-dimethyl-3-pyrazol-1-ylpropanoic acid
SMILESCC(C)(Cn1cccn1)C(=O)O
InChIInChI=1S/C8H12N2O2/c1-8(2,7(11)12)6-10-5-3-4-9-10/h3-5H,6H2,1-2H3,(H,11,12)
InChIKeyBASCMEHCBVMWLO-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-pyrazol-1-ylpropanoic acid?
The IUPAC name of 2,2-dimethyl-3-pyrazol-1-ylpropanoic acid (CID 79629551) is 2,2-dimethyl-3-pyrazol-1-ylpropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-pyrazol-1-ylpropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-pyrazol-1-ylpropanoic acid is CC(C)(Cn1cccn1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-pyrazol-1-ylpropanoic acid?
The InChIKey is BASCMEHCBVMWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-8(2,7(11)12)6-10-5-3-4-9-10/h3-5H,6H2,1-2H3,(H,11,12).
What are the key properties of 2,2-dimethyl-3-pyrazol-1-ylpropanoic acid?
2,2-dimethyl-3-pyrazol-1-ylpropanoic acid has a molecular weight of 168.20 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-pyrazol-1-ylpropanoic acid is sourced from PubChem (CID 79629551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).