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

C8H13ClN2O2 — CID 155973341

IUPAC2,2-dimethyl-3-pyrazol-1-ylpropanoic acid;hydrochloride
SMILESCC(C)(Cn1cccn1)C(=O)O.Cl
InChIInChI=1S/C8H12N2O2.ClH/c1-8(2,7(11)12)6-10-5-3-4-9-10;/h3-5H,6H2,1-2H3,(H,11,12);1H
InChIKeySEQARGLPGMCUFC-UHFFFAOYSA-N
MW204.66 g/mol
LogP1.42
Rot. Bonds3

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

2,2-dimethyl-3-pyrazol-1-ylpropanoic acid;hydrochloride (PubChem CID 155973341) has the molecular formula C8H13ClN2O2 and a molecular weight of 204.66 g/mol. Its IUPAC name is 2,2-dimethyl-3-pyrazol-1-ylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name2,2-dimethyl-3-pyrazol-1-ylpropanoic acid;hydrochloride
PubChem CID155973341
Molecular FormulaC8H13ClN2O2
Molecular Weight204.66 g/mol
Exact Mass204.07
IUPAC Name2,2-dimethyl-3-pyrazol-1-ylpropanoic acid;hydrochloride
SMILESCC(C)(Cn1cccn1)C(=O)O.Cl
InChIInChI=1S/C8H12N2O2.ClH/c1-8(2,7(11)12)6-10-5-3-4-9-10;/h3-5H,6H2,1-2H3,(H,11,12);1H
InChIKeySEQARGLPGMCUFC-UHFFFAOYSA-N
XLogP1.42
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.66
LogP ≤ 51.42
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;hydrochloride?
The IUPAC name of 2,2-dimethyl-3-pyrazol-1-ylpropanoic acid;hydrochloride (CID 155973341) is 2,2-dimethyl-3-pyrazol-1-ylpropanoic acid;hydrochloride.
What is the SMILES notation for 2,2-dimethyl-3-pyrazol-1-ylpropanoic acid;hydrochloride?
The canonical SMILES for 2,2-dimethyl-3-pyrazol-1-ylpropanoic acid;hydrochloride is CC(C)(Cn1cccn1)C(=O)O.Cl.
What is the InChIKey of 2,2-dimethyl-3-pyrazol-1-ylpropanoic acid;hydrochloride?
The InChIKey is SEQARGLPGMCUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.ClH/c1-8(2,7(11)12)6-10-5-3-4-9-10;/h3-5H,6H2,1-2H3,(H,11,12);1H.
What are the key properties of 2,2-dimethyl-3-pyrazol-1-ylpropanoic acid;hydrochloride?
2,2-dimethyl-3-pyrazol-1-ylpropanoic acid;hydrochloride has a molecular weight of 204.66 g/mol, XLogP of 1.42, 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;hydrochloride is sourced from PubChem (CID 155973341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).