ethane;ethyl 5-amino-1-benzylpyrazole-4-carboxylate

C15H21N3O2 — CID 144730882

IUPACethane;ethyl 5-amino-1-benzylpyrazole-4-carboxylate
SMILESCC.CCOC(=O)c1cnn(Cc2ccccc2)c1N
InChIInChI=1S/C13H15N3O2.C2H6/c1-2-18-13(17)11-8-15-16(12(11)14)9-10-6-4-3-5-7-10;1-2/h3-8H,2,9,14H2,1H3;1-2H3
InChIKeyAGPJYOQYDHUAPU-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.72
Rot. Bonds4

About ethane;ethyl 5-amino-1-benzylpyrazole-4-carboxylate

ethane;ethyl 5-amino-1-benzylpyrazole-4-carboxylate (PubChem CID 144730882) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethane;ethyl 5-amino-1-benzylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 5-amino-1-benzylpyrazole-4-carboxylate
PubChem CID144730882
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Nameethane;ethyl 5-amino-1-benzylpyrazole-4-carboxylate
SMILESCC.CCOC(=O)c1cnn(Cc2ccccc2)c1N
InChIInChI=1S/C13H15N3O2.C2H6/c1-2-18-13(17)11-8-15-16(12(11)14)9-10-6-4-3-5-7-10;1-2/h3-8H,2,9,14H2,1H3;1-2H3
InChIKeyAGPJYOQYDHUAPU-UHFFFAOYSA-N
XLogP2.72
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-amino-1-benzylpyrazole-4-carboxylate?
The IUPAC name of ethane;ethyl 5-amino-1-benzylpyrazole-4-carboxylate (CID 144730882) is ethane;ethyl 5-amino-1-benzylpyrazole-4-carboxylate.
What is the SMILES notation for ethane;ethyl 5-amino-1-benzylpyrazole-4-carboxylate?
The canonical SMILES for ethane;ethyl 5-amino-1-benzylpyrazole-4-carboxylate is CC.CCOC(=O)c1cnn(Cc2ccccc2)c1N.
What is the InChIKey of ethane;ethyl 5-amino-1-benzylpyrazole-4-carboxylate?
The InChIKey is AGPJYOQYDHUAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2.C2H6/c1-2-18-13(17)11-8-15-16(12(11)14)9-10-6-4-3-5-7-10;1-2/h3-8H,2,9,14H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 5-amino-1-benzylpyrazole-4-carboxylate?
ethane;ethyl 5-amino-1-benzylpyrazole-4-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-amino-1-benzylpyrazole-4-carboxylate is sourced from PubChem (CID 144730882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).