3,5-dimethyl-1H-pyrazole-4-carboxylic acid;hydrochloride

C6H9ClN2O2 — CID 50988188

IUPAC3,5-dimethyl-1H-pyrazole-4-carboxylic acid;hydrochloride
SMILESCc1n[nH]c(C)c1C(=O)O.Cl
InChIInChI=1S/C6H8N2O2.ClH/c1-3-5(6(9)10)4(2)8-7-3;/h1-2H3,(H,7,8)(H,9,10);1H
InChIKeyFXLLWAABIJBTQB-UHFFFAOYSA-N
MW176.60 g/mol
LogP1.15
Rot. Bonds1

About 3,5-dimethyl-1H-pyrazole-4-carboxylic acid;hydrochloride

3,5-dimethyl-1H-pyrazole-4-carboxylic acid;hydrochloride (PubChem CID 50988188) has the molecular formula C6H9ClN2O2 and a molecular weight of 176.60 g/mol. Its IUPAC name is 3,5-dimethyl-1H-pyrazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3,5-dimethyl-1H-pyrazole-4-carboxylic acid;hydrochloride
PubChem CID50988188
Molecular FormulaC6H9ClN2O2
Molecular Weight176.60 g/mol
Exact Mass176.04
IUPAC Name3,5-dimethyl-1H-pyrazole-4-carboxylic acid;hydrochloride
SMILESCc1n[nH]c(C)c1C(=O)O.Cl
InChIInChI=1S/C6H8N2O2.ClH/c1-3-5(6(9)10)4(2)8-7-3;/h1-2H3,(H,7,8)(H,9,10);1H
InChIKeyFXLLWAABIJBTQB-UHFFFAOYSA-N
XLogP1.15
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1H-pyrazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 3,5-dimethyl-1H-pyrazole-4-carboxylic acid;hydrochloride (CID 50988188) is 3,5-dimethyl-1H-pyrazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 3,5-dimethyl-1H-pyrazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 3,5-dimethyl-1H-pyrazole-4-carboxylic acid;hydrochloride is Cc1n[nH]c(C)c1C(=O)O.Cl.
What is the InChIKey of 3,5-dimethyl-1H-pyrazole-4-carboxylic acid;hydrochloride?
The InChIKey is FXLLWAABIJBTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2.ClH/c1-3-5(6(9)10)4(2)8-7-3;/h1-2H3,(H,7,8)(H,9,10);1H.
What are the key properties of 3,5-dimethyl-1H-pyrazole-4-carboxylic acid;hydrochloride?
3,5-dimethyl-1H-pyrazole-4-carboxylic acid;hydrochloride has a molecular weight of 176.60 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1H-pyrazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 50988188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).