ethyl 4-amino-8-cyano-7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

C20H19N9O3 — CID 102119230

IUPACethyl 4-amino-8-cyano-7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nnc2c(C#N)c(Nc3c(C)n(C)n(-c4ccccc4)c3=O)nn2c1N
InChIInChI=1S/C20H19N9O3/c1-4-32-20(31)15-16(22)28-18(25-24-15)13(10-21)17(26-28)23-14-11(2)27(3)29(19(14)30)12-8-6-5-7-9-12/h5-9H,4,22H2,1-3H3,(H,23,26)
InChIKeyJYIHXVYNHSGCPH-UHFFFAOYSA-N
MW433.43 g/mol
LogP1.30
Rot. Bonds5

About ethyl 4-amino-8-cyano-7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate

ethyl 4-amino-8-cyano-7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (PubChem CID 102119230) has the molecular formula C20H19N9O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is ethyl 4-amino-8-cyano-7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-8-cyano-7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
PubChem CID102119230
Molecular FormulaC20H19N9O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Nameethyl 4-amino-8-cyano-7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
SMILESCCOC(=O)c1nnc2c(C#N)c(Nc3c(C)n(C)n(-c4ccccc4)c3=O)nn2c1N
InChIInChI=1S/C20H19N9O3/c1-4-32-20(31)15-16(22)28-18(25-24-15)13(10-21)17(26-28)23-14-11(2)27(3)29(19(14)30)12-8-6-5-7-9-12/h5-9H,4,22H2,1-3H3,(H,23,26)
InChIKeyJYIHXVYNHSGCPH-UHFFFAOYSA-N
XLogP1.30
TPSA158.15 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-8-cyano-7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The IUPAC name of ethyl 4-amino-8-cyano-7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate (CID 102119230) is ethyl 4-amino-8-cyano-7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-8-cyano-7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The canonical SMILES for ethyl 4-amino-8-cyano-7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is CCOC(=O)c1nnc2c(C#N)c(Nc3c(C)n(C)n(-c4ccccc4)c3=O)nn2c1N.
What is the InChIKey of ethyl 4-amino-8-cyano-7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
The InChIKey is JYIHXVYNHSGCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N9O3/c1-4-32-20(31)15-16(22)28-18(25-24-15)13(10-21)17(26-28)23-14-11(2)27(3)29(19(14)30)12-8-6-5-7-9-12/h5-9H,4,22H2,1-3H3,(H,23,26).
What are the key properties of ethyl 4-amino-8-cyano-7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate?
ethyl 4-amino-8-cyano-7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate has a molecular weight of 433.43 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-8-cyano-7-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate is sourced from PubChem (CID 102119230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).