ethyl 4-amino-6-cyano-2-methyl-3-(3-oxochromeno[2,3-c]pyrazole-2-carbonyl)benzoate

C22H16N4O5 — CID 10873422

IUPACethyl 4-amino-6-cyano-2-methyl-3-(3-oxochromeno[2,3-c]pyrazole-2-carbonyl)benzoate
SMILESCCOC(=O)c1c(C#N)cc(N)c(C(=O)n2nc3oc4ccccc4cc-3c2=O)c1C
InChIInChI=1S/C22H16N4O5/c1-3-30-22(29)17-11(2)18(15(24)9-13(17)10-23)21(28)26-20(27)14-8-12-6-4-5-7-16(12)31-19(14)25-26/h4-9H,3,24H2,1-2H3
InChIKeyHABXTZLMFSSXBA-UHFFFAOYSA-N
MW416.39 g/mol
LogP2.72
Rot. Bonds3

About ethyl 4-amino-6-cyano-2-methyl-3-(3-oxochromeno[2,3-c]pyrazole-2-carbonyl)benzoate

ethyl 4-amino-6-cyano-2-methyl-3-(3-oxochromeno[2,3-c]pyrazole-2-carbonyl)benzoate (PubChem CID 10873422) has the molecular formula C22H16N4O5 and a molecular weight of 416.39 g/mol. Its IUPAC name is ethyl 4-amino-6-cyano-2-methyl-3-(3-oxochromeno[2,3-c]pyrazole-2-carbonyl)benzoate.

Molecular Properties

Compound Nameethyl 4-amino-6-cyano-2-methyl-3-(3-oxochromeno[2,3-c]pyrazole-2-carbonyl)benzoate
PubChem CID10873422
Molecular FormulaC22H16N4O5
Molecular Weight416.39 g/mol
Exact Mass416.11
IUPAC Nameethyl 4-amino-6-cyano-2-methyl-3-(3-oxochromeno[2,3-c]pyrazole-2-carbonyl)benzoate
SMILESCCOC(=O)c1c(C#N)cc(N)c(C(=O)n2nc3oc4ccccc4cc-3c2=O)c1C
InChIInChI=1S/C22H16N4O5/c1-3-30-22(29)17-11(2)18(15(24)9-13(17)10-23)21(28)26-20(27)14-8-12-6-4-5-7-16(12)31-19(14)25-26/h4-9H,3,24H2,1-2H3
InChIKeyHABXTZLMFSSXBA-UHFFFAOYSA-N
XLogP2.72
TPSA141.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-6-cyano-2-methyl-3-(3-oxochromeno[2,3-c]pyrazole-2-carbonyl)benzoate?
The IUPAC name of ethyl 4-amino-6-cyano-2-methyl-3-(3-oxochromeno[2,3-c]pyrazole-2-carbonyl)benzoate (CID 10873422) is ethyl 4-amino-6-cyano-2-methyl-3-(3-oxochromeno[2,3-c]pyrazole-2-carbonyl)benzoate.
What is the SMILES notation for ethyl 4-amino-6-cyano-2-methyl-3-(3-oxochromeno[2,3-c]pyrazole-2-carbonyl)benzoate?
The canonical SMILES for ethyl 4-amino-6-cyano-2-methyl-3-(3-oxochromeno[2,3-c]pyrazole-2-carbonyl)benzoate is CCOC(=O)c1c(C#N)cc(N)c(C(=O)n2nc3oc4ccccc4cc-3c2=O)c1C.
What is the InChIKey of ethyl 4-amino-6-cyano-2-methyl-3-(3-oxochromeno[2,3-c]pyrazole-2-carbonyl)benzoate?
The InChIKey is HABXTZLMFSSXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O5/c1-3-30-22(29)17-11(2)18(15(24)9-13(17)10-23)21(28)26-20(27)14-8-12-6-4-5-7-16(12)31-19(14)25-26/h4-9H,3,24H2,1-2H3.
What are the key properties of ethyl 4-amino-6-cyano-2-methyl-3-(3-oxochromeno[2,3-c]pyrazole-2-carbonyl)benzoate?
ethyl 4-amino-6-cyano-2-methyl-3-(3-oxochromeno[2,3-c]pyrazole-2-carbonyl)benzoate has a molecular weight of 416.39 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-6-cyano-2-methyl-3-(3-oxochromeno[2,3-c]pyrazole-2-carbonyl)benzoate is sourced from PubChem (CID 10873422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).