ethyl 3-[[(1S)-1-cyano-2-ethoxy-2-oxoethyl]diazenyl]-5-methyl-1H-pyrazole-4-carboxylate

C12H15N5O4 — CID 136815540

IUPACethyl 3-[[(1S)-1-cyano-2-ethoxy-2-oxoethyl]diazenyl]-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(/N=N/[C@@H](C#N)C(=O)OCC)n[nH]c1C
InChIInChI=1S/C12H15N5O4/c1-4-20-11(18)8(6-13)15-17-10-9(7(3)14-16-10)12(19)21-5-2/h8H,4-5H2,1-3H3,(H,14,16)/b17-15+/t8-/m0/s1
InChIKeyBVBALXKFDKHPMZ-ZLDWFIFVSA-N
MW293.28 g/mol
LogP1.43
Rot. Bonds6

About ethyl 3-[[(1S)-1-cyano-2-ethoxy-2-oxoethyl]diazenyl]-5-methyl-1H-pyrazole-4-carboxylate

ethyl 3-[[(1S)-1-cyano-2-ethoxy-2-oxoethyl]diazenyl]-5-methyl-1H-pyrazole-4-carboxylate (PubChem CID 136815540) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is ethyl 3-[[(1S)-1-cyano-2-ethoxy-2-oxoethyl]diazenyl]-5-methyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[(1S)-1-cyano-2-ethoxy-2-oxoethyl]diazenyl]-5-methyl-1H-pyrazole-4-carboxylate
PubChem CID136815540
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Nameethyl 3-[[(1S)-1-cyano-2-ethoxy-2-oxoethyl]diazenyl]-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(/N=N/[C@@H](C#N)C(=O)OCC)n[nH]c1C
InChIInChI=1S/C12H15N5O4/c1-4-20-11(18)8(6-13)15-17-10-9(7(3)14-16-10)12(19)21-5-2/h8H,4-5H2,1-3H3,(H,14,16)/b17-15+/t8-/m0/s1
InChIKeyBVBALXKFDKHPMZ-ZLDWFIFVSA-N
XLogP1.43
TPSA129.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S)-1-cyano-2-ethoxy-2-oxoethyl]diazenyl]-5-methyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[[(1S)-1-cyano-2-ethoxy-2-oxoethyl]diazenyl]-5-methyl-1H-pyrazole-4-carboxylate (CID 136815540) is ethyl 3-[[(1S)-1-cyano-2-ethoxy-2-oxoethyl]diazenyl]-5-methyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[[(1S)-1-cyano-2-ethoxy-2-oxoethyl]diazenyl]-5-methyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[[(1S)-1-cyano-2-ethoxy-2-oxoethyl]diazenyl]-5-methyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(/N=N/[C@@H](C#N)C(=O)OCC)n[nH]c1C.
What is the InChIKey of ethyl 3-[[(1S)-1-cyano-2-ethoxy-2-oxoethyl]diazenyl]-5-methyl-1H-pyrazole-4-carboxylate?
The InChIKey is BVBALXKFDKHPMZ-ZLDWFIFVSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-4-20-11(18)8(6-13)15-17-10-9(7(3)14-16-10)12(19)21-5-2/h8H,4-5H2,1-3H3,(H,14,16)/b17-15+/t8-/m0/s1.
What are the key properties of ethyl 3-[[(1S)-1-cyano-2-ethoxy-2-oxoethyl]diazenyl]-5-methyl-1H-pyrazole-4-carboxylate?
ethyl 3-[[(1S)-1-cyano-2-ethoxy-2-oxoethyl]diazenyl]-5-methyl-1H-pyrazole-4-carboxylate has a molecular weight of 293.28 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S)-1-cyano-2-ethoxy-2-oxoethyl]diazenyl]-5-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 136815540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).