ethyl 1-(2-amino-1-pyridin-4-ylethyl)pyrazole-4-carboxylate

C13H16N4O2 — CID 81497477

IUPACethyl 1-(2-amino-1-pyridin-4-ylethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(CN)c2ccncc2)c1
InChIInChI=1S/C13H16N4O2/c1-2-19-13(18)11-8-16-17(9-11)12(7-14)10-3-5-15-6-4-10/h3-6,8-9,12H,2,7,14H2,1H3
InChIKeyXAIVMVUGNAZNFK-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.00
Rot. Bonds5

About ethyl 1-(2-amino-1-pyridin-4-ylethyl)pyrazole-4-carboxylate

ethyl 1-(2-amino-1-pyridin-4-ylethyl)pyrazole-4-carboxylate (PubChem CID 81497477) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is ethyl 1-(2-amino-1-pyridin-4-ylethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-amino-1-pyridin-4-ylethyl)pyrazole-4-carboxylate
PubChem CID81497477
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Nameethyl 1-(2-amino-1-pyridin-4-ylethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(CN)c2ccncc2)c1
InChIInChI=1S/C13H16N4O2/c1-2-19-13(18)11-8-16-17(9-11)12(7-14)10-3-5-15-6-4-10/h3-6,8-9,12H,2,7,14H2,1H3
InChIKeyXAIVMVUGNAZNFK-UHFFFAOYSA-N
XLogP1.00
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-amino-1-pyridin-4-ylethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-amino-1-pyridin-4-ylethyl)pyrazole-4-carboxylate (CID 81497477) is ethyl 1-(2-amino-1-pyridin-4-ylethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-amino-1-pyridin-4-ylethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-amino-1-pyridin-4-ylethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(CN)c2ccncc2)c1.
What is the InChIKey of ethyl 1-(2-amino-1-pyridin-4-ylethyl)pyrazole-4-carboxylate?
The InChIKey is XAIVMVUGNAZNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-2-19-13(18)11-8-16-17(9-11)12(7-14)10-3-5-15-6-4-10/h3-6,8-9,12H,2,7,14H2,1H3.
What are the key properties of ethyl 1-(2-amino-1-pyridin-4-ylethyl)pyrazole-4-carboxylate?
ethyl 1-(2-amino-1-pyridin-4-ylethyl)pyrazole-4-carboxylate has a molecular weight of 260.30 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-amino-1-pyridin-4-ylethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 81497477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).