methyl 1H-pyrazole-4-carboxylate;hydrochloride

C5H7ClN2O2 — CID 66545347

IUPACmethyl 1H-pyrazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1cn[nH]c1.Cl
InChIInChI=1S/C5H6N2O2.ClH/c1-9-5(8)4-2-6-7-3-4;/h2-3H,1H3,(H,6,7);1H
InChIKeyAOJLCZLZCNUMAS-UHFFFAOYSA-N
MW162.58 g/mol
LogP0.62
Rot. Bonds1

About methyl 1H-pyrazole-4-carboxylate;hydrochloride

methyl 1H-pyrazole-4-carboxylate;hydrochloride (PubChem CID 66545347) has the molecular formula C5H7ClN2O2 and a molecular weight of 162.58 g/mol. Its IUPAC name is methyl 1H-pyrazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1H-pyrazole-4-carboxylate;hydrochloride
PubChem CID66545347
Molecular FormulaC5H7ClN2O2
Molecular Weight162.58 g/mol
Exact Mass162.02
IUPAC Namemethyl 1H-pyrazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1cn[nH]c1.Cl
InChIInChI=1S/C5H6N2O2.ClH/c1-9-5(8)4-2-6-7-3-4;/h2-3H,1H3,(H,6,7);1H
InChIKeyAOJLCZLZCNUMAS-UHFFFAOYSA-N
XLogP0.62
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.58
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1H-pyrazole-4-carboxylate;hydrochloride?
The IUPAC name of methyl 1H-pyrazole-4-carboxylate;hydrochloride (CID 66545347) is methyl 1H-pyrazole-4-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1H-pyrazole-4-carboxylate;hydrochloride?
The canonical SMILES for methyl 1H-pyrazole-4-carboxylate;hydrochloride is COC(=O)c1cn[nH]c1.Cl.
What is the InChIKey of methyl 1H-pyrazole-4-carboxylate;hydrochloride?
The InChIKey is AOJLCZLZCNUMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2.ClH/c1-9-5(8)4-2-6-7-3-4;/h2-3H,1H3,(H,6,7);1H.
What are the key properties of methyl 1H-pyrazole-4-carboxylate;hydrochloride?
methyl 1H-pyrazole-4-carboxylate;hydrochloride has a molecular weight of 162.58 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1H-pyrazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 66545347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).