ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate

C22H22BrN7O4 — CID 157264591

IUPACethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccnc2)nc1Br.CCOC(=O)c1cn(-c2cccnc2)nc1N
InChIInChI=1S/C11H10BrN3O2.C11H12N4O2/c2*1-2-17-11(16)9-7-15(14-10(9)12)8-4-3-5-13-6-8/h3-7H,2H2,1H3;3-7H,2H2,1H3,(H2,12,14)
InChIKeyAXVUEGFKXQKYLG-UHFFFAOYSA-N
MW528.37 g/mol
LogP3.23
Rot. Bonds6

About ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate

ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate (PubChem CID 157264591) has the molecular formula C22H22BrN7O4 and a molecular weight of 528.37 g/mol. Its IUPAC name is ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate
PubChem CID157264591
Molecular FormulaC22H22BrN7O4
Molecular Weight528.37 g/mol
Exact Mass527.09
IUPAC Nameethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccnc2)nc1Br.CCOC(=O)c1cn(-c2cccnc2)nc1N
InChIInChI=1S/C11H10BrN3O2.C11H12N4O2/c2*1-2-17-11(16)9-7-15(14-10(9)12)8-4-3-5-13-6-8/h3-7H,2H2,1H3;3-7H,2H2,1H3,(H2,12,14)
InChIKeyAXVUEGFKXQKYLG-UHFFFAOYSA-N
XLogP3.23
TPSA140.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate (CID 157264591) is ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate is CCOC(=O)c1cn(-c2cccnc2)nc1Br.CCOC(=O)c1cn(-c2cccnc2)nc1N.
What is the InChIKey of ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate?
The InChIKey is AXVUEGFKXQKYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2.C11H12N4O2/c2*1-2-17-11(16)9-7-15(14-10(9)12)8-4-3-5-13-6-8/h3-7H,2H2,1H3;3-7H,2H2,1H3,(H2,12,14).
What are the key properties of ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate?
ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate has a molecular weight of 528.37 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 3-bromo-1-pyridin-3-ylpyrazole-4-carboxylate is sourced from PubChem (CID 157264591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).