ethyl 5-amino-1-[5-cyano-4-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate

C20H21N7O3 — CID 52953382

IUPACethyl 5-amino-1-[5-cyano-4-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)n2C)c1N
InChIInChI=1S/C20H21N7O3/c1-5-30-19(29)15-11-23-27(17(15)22)20-24-16(14(10-21)18(28)26(20)4)12-6-8-13(9-7-12)25(2)3/h6-9,11H,5,22H2,1-4H3
InChIKeyURAHITNNEHDGDR-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.33
Rot. Bonds5

About ethyl 5-amino-1-[5-cyano-4-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate

ethyl 5-amino-1-[5-cyano-4-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate (PubChem CID 52953382) has the molecular formula C20H21N7O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is ethyl 5-amino-1-[5-cyano-4-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[5-cyano-4-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate
PubChem CID52953382
Molecular FormulaC20H21N7O3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Nameethyl 5-amino-1-[5-cyano-4-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)n2C)c1N
InChIInChI=1S/C20H21N7O3/c1-5-30-19(29)15-11-23-27(17(15)22)20-24-16(14(10-21)18(28)26(20)4)12-6-8-13(9-7-12)25(2)3/h6-9,11H,5,22H2,1-4H3
InChIKeyURAHITNNEHDGDR-UHFFFAOYSA-N
XLogP1.33
TPSA132.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[5-cyano-4-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[5-cyano-4-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate (CID 52953382) is ethyl 5-amino-1-[5-cyano-4-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[5-cyano-4-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[5-cyano-4-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)n2C)c1N.
What is the InChIKey of ethyl 5-amino-1-[5-cyano-4-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate?
The InChIKey is URAHITNNEHDGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3/c1-5-30-19(29)15-11-23-27(17(15)22)20-24-16(14(10-21)18(28)26(20)4)12-6-8-13(9-7-12)25(2)3/h6-9,11H,5,22H2,1-4H3.
What are the key properties of ethyl 5-amino-1-[5-cyano-4-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[5-cyano-4-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate has a molecular weight of 407.43 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[5-cyano-4-[4-(dimethylamino)phenyl]-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 52953382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).