ethane;ethyl 3-(1H-pyrazol-5-yl)imidazole-4-carboxylate

C11H16N4O2 — CID 142316978

IUPACethane;ethyl 3-(1H-pyrazol-5-yl)imidazole-4-carboxylate
SMILESCC.CCOC(=O)c1cncn1-c1ccn[nH]1
InChIInChI=1S/C9H10N4O2.C2H6/c1-2-15-9(14)7-5-10-6-13(7)8-3-4-11-12-8;1-2/h3-6H,2H2,1H3,(H,11,12);1-2H3
InChIKeyIDZQACJIYAACPR-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.80
Rot. Bonds3

About ethane;ethyl 3-(1H-pyrazol-5-yl)imidazole-4-carboxylate

ethane;ethyl 3-(1H-pyrazol-5-yl)imidazole-4-carboxylate (PubChem CID 142316978) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethane;ethyl 3-(1H-pyrazol-5-yl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 3-(1H-pyrazol-5-yl)imidazole-4-carboxylate
PubChem CID142316978
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Nameethane;ethyl 3-(1H-pyrazol-5-yl)imidazole-4-carboxylate
SMILESCC.CCOC(=O)c1cncn1-c1ccn[nH]1
InChIInChI=1S/C9H10N4O2.C2H6/c1-2-15-9(14)7-5-10-6-13(7)8-3-4-11-12-8;1-2/h3-6H,2H2,1H3,(H,11,12);1-2H3
InChIKeyIDZQACJIYAACPR-UHFFFAOYSA-N
XLogP1.80
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-(1H-pyrazol-5-yl)imidazole-4-carboxylate?
The IUPAC name of ethane;ethyl 3-(1H-pyrazol-5-yl)imidazole-4-carboxylate (CID 142316978) is ethane;ethyl 3-(1H-pyrazol-5-yl)imidazole-4-carboxylate.
What is the SMILES notation for ethane;ethyl 3-(1H-pyrazol-5-yl)imidazole-4-carboxylate?
The canonical SMILES for ethane;ethyl 3-(1H-pyrazol-5-yl)imidazole-4-carboxylate is CC.CCOC(=O)c1cncn1-c1ccn[nH]1.
What is the InChIKey of ethane;ethyl 3-(1H-pyrazol-5-yl)imidazole-4-carboxylate?
The InChIKey is IDZQACJIYAACPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2.C2H6/c1-2-15-9(14)7-5-10-6-13(7)8-3-4-11-12-8;1-2/h3-6H,2H2,1H3,(H,11,12);1-2H3.
What are the key properties of ethane;ethyl 3-(1H-pyrazol-5-yl)imidazole-4-carboxylate?
ethane;ethyl 3-(1H-pyrazol-5-yl)imidazole-4-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-(1H-pyrazol-5-yl)imidazole-4-carboxylate is sourced from PubChem (CID 142316978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).