ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 5-amino-1-pyridin-3-ylpyrazole-4-carboxylate

C22H24N8O4 — CID 161086802

IUPACethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 5-amino-1-pyridin-3-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccnc2)nc1N.CCOC(=O)c1cnn(-c2cccnc2)c1N
InChIInChI=1S/2C11H12N4O2/c1-2-17-11(16)9-7-15(14-10(9)12)8-4-3-5-13-6-8;1-2-17-11(16)9-7-14-15(10(9)12)8-4-3-5-13-6-8/h3-7H,2H2,1H3,(H2,12,14);3-7H,2,12H2,1H3
InChIKeyUGPXVRONMFVGGA-UHFFFAOYSA-N
MW464.49 g/mol
LogP2.05
Rot. Bonds6

About ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 5-amino-1-pyridin-3-ylpyrazole-4-carboxylate

ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 5-amino-1-pyridin-3-ylpyrazole-4-carboxylate (PubChem CID 161086802) has the molecular formula C22H24N8O4 and a molecular weight of 464.49 g/mol. Its IUPAC name is ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 5-amino-1-pyridin-3-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 5-amino-1-pyridin-3-ylpyrazole-4-carboxylate
PubChem CID161086802
Molecular FormulaC22H24N8O4
Molecular Weight464.49 g/mol
Exact Mass464.19
IUPAC Nameethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 5-amino-1-pyridin-3-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cccnc2)nc1N.CCOC(=O)c1cnn(-c2cccnc2)c1N
InChIInChI=1S/2C11H12N4O2/c1-2-17-11(16)9-7-15(14-10(9)12)8-4-3-5-13-6-8;1-2-17-11(16)9-7-14-15(10(9)12)8-4-3-5-13-6-8/h3-7H,2H2,1H3,(H2,12,14);3-7H,2,12H2,1H3
InChIKeyUGPXVRONMFVGGA-UHFFFAOYSA-N
XLogP2.05
TPSA166.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 5-amino-1-pyridin-3-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 5-amino-1-pyridin-3-ylpyrazole-4-carboxylate (CID 161086802) is ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 5-amino-1-pyridin-3-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 5-amino-1-pyridin-3-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 5-amino-1-pyridin-3-ylpyrazole-4-carboxylate is CCOC(=O)c1cn(-c2cccnc2)nc1N.CCOC(=O)c1cnn(-c2cccnc2)c1N.
What is the InChIKey of ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 5-amino-1-pyridin-3-ylpyrazole-4-carboxylate?
The InChIKey is UGPXVRONMFVGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H12N4O2/c1-2-17-11(16)9-7-15(14-10(9)12)8-4-3-5-13-6-8;1-2-17-11(16)9-7-14-15(10(9)12)8-4-3-5-13-6-8/h3-7H,2H2,1H3,(H2,12,14);3-7H,2,12H2,1H3.
What are the key properties of ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 5-amino-1-pyridin-3-ylpyrazole-4-carboxylate?
ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 5-amino-1-pyridin-3-ylpyrazole-4-carboxylate has a molecular weight of 464.49 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-pyridin-3-ylpyrazole-4-carboxylate;ethyl 5-amino-1-pyridin-3-ylpyrazole-4-carboxylate is sourced from PubChem (CID 161086802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).