ethyl 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate

C11H13N3O2 — CID 2777484

IUPACethyl 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1-n1cccc1
InChIInChI=1S/C11H13N3O2/c1-3-16-11(15)9-8-12-13(2)10(9)14-6-4-5-7-14/h4-8H,3H2,1-2H3
InChIKeyMYLCLHCKBABUTD-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.39
Rot. Bonds3

About ethyl 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate

ethyl 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate (PubChem CID 2777484) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate
PubChem CID2777484
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Nameethyl 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1-n1cccc1
InChIInChI=1S/C11H13N3O2/c1-3-16-11(15)9-8-12-13(2)10(9)14-6-4-5-7-14/h4-8H,3H2,1-2H3
InChIKeyMYLCLHCKBABUTD-UHFFFAOYSA-N
XLogP1.39
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate (CID 2777484) is ethyl 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1-n1cccc1.
What is the InChIKey of ethyl 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate?
The InChIKey is MYLCLHCKBABUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-3-16-11(15)9-8-12-13(2)10(9)14-6-4-5-7-14/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate?
ethyl 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-pyrrol-1-ylpyrazole-4-carboxylate is sourced from PubChem (CID 2777484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).