ethyl 5-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-1H-pyrazole-4-carboxylate;hydrochloride

C13H19ClN4O3 — CID 167805680

IUPACethyl 5-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-1H-pyrazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1cn[nH]c1OCCn1nc(C)cc1C.Cl
InChIInChI=1S/C13H18N4O3.ClH/c1-4-19-13(18)11-8-14-15-12(11)20-6-5-17-10(3)7-9(2)16-17;/h7-8H,4-6H2,1-3H3,(H,14,15);1H
InChIKeyQXVMGQCADLZAPV-UHFFFAOYSA-N
MW314.77 g/mol
LogP1.90
Rot. Bonds6

About ethyl 5-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-1H-pyrazole-4-carboxylate;hydrochloride

ethyl 5-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-1H-pyrazole-4-carboxylate;hydrochloride (PubChem CID 167805680) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is ethyl 5-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-1H-pyrazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-1H-pyrazole-4-carboxylate;hydrochloride
PubChem CID167805680
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Nameethyl 5-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-1H-pyrazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1cn[nH]c1OCCn1nc(C)cc1C.Cl
InChIInChI=1S/C13H18N4O3.ClH/c1-4-19-13(18)11-8-14-15-12(11)20-6-5-17-10(3)7-9(2)16-17;/h7-8H,4-6H2,1-3H3,(H,14,15);1H
InChIKeyQXVMGQCADLZAPV-UHFFFAOYSA-N
XLogP1.90
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-1H-pyrazole-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-1H-pyrazole-4-carboxylate;hydrochloride (CID 167805680) is ethyl 5-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-1H-pyrazole-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-1H-pyrazole-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-1H-pyrazole-4-carboxylate;hydrochloride is CCOC(=O)c1cn[nH]c1OCCn1nc(C)cc1C.Cl.
What is the InChIKey of ethyl 5-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-1H-pyrazole-4-carboxylate;hydrochloride?
The InChIKey is QXVMGQCADLZAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3.ClH/c1-4-19-13(18)11-8-14-15-12(11)20-6-5-17-10(3)7-9(2)16-17;/h7-8H,4-6H2,1-3H3,(H,14,15);1H.
What are the key properties of ethyl 5-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-1H-pyrazole-4-carboxylate;hydrochloride?
ethyl 5-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-1H-pyrazole-4-carboxylate;hydrochloride has a molecular weight of 314.77 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(3,5-dimethylpyrazol-1-yl)ethoxy]-1H-pyrazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 167805680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).