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

C18H15FN6O3 — CID 52953380

IUPACethyl 5-amino-1-[5-cyano-4-(2-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccccc3F)c(C#N)c(=O)n2C)c1N
InChIInChI=1S/C18H15FN6O3/c1-3-28-17(27)12-9-22-25(15(12)21)18-23-14(10-6-4-5-7-13(10)19)11(8-20)16(26)24(18)2/h4-7,9H,3,21H2,1-2H3
InChIKeyNCQMWAZAEGQQII-UHFFFAOYSA-N
MW382.36 g/mol
LogP1.40
Rot. Bonds4

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

ethyl 5-amino-1-[5-cyano-4-(2-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate (PubChem CID 52953380) has the molecular formula C18H15FN6O3 and a molecular weight of 382.36 g/mol. Its IUPAC name is ethyl 5-amino-1-[5-cyano-4-(2-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[5-cyano-4-(2-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate
PubChem CID52953380
Molecular FormulaC18H15FN6O3
Molecular Weight382.36 g/mol
Exact Mass382.12
IUPAC Nameethyl 5-amino-1-[5-cyano-4-(2-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(-c3ccccc3F)c(C#N)c(=O)n2C)c1N
InChIInChI=1S/C18H15FN6O3/c1-3-28-17(27)12-9-22-25(15(12)21)18-23-14(10-6-4-5-7-13(10)19)11(8-20)16(26)24(18)2/h4-7,9H,3,21H2,1-2H3
InChIKeyNCQMWAZAEGQQII-UHFFFAOYSA-N
XLogP1.40
TPSA128.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[5-cyano-4-(2-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate (CID 52953380) is ethyl 5-amino-1-[5-cyano-4-(2-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[5-cyano-4-(2-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[5-cyano-4-(2-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(-c3ccccc3F)c(C#N)c(=O)n2C)c1N.
What is the InChIKey of ethyl 5-amino-1-[5-cyano-4-(2-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate?
The InChIKey is NCQMWAZAEGQQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O3/c1-3-28-17(27)12-9-22-25(15(12)21)18-23-14(10-6-4-5-7-13(10)19)11(8-20)16(26)24(18)2/h4-7,9H,3,21H2,1-2H3.
What are the key properties of ethyl 5-amino-1-[5-cyano-4-(2-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[5-cyano-4-(2-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate has a molecular weight of 382.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[5-cyano-4-(2-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 52953380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).