methyl 5-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-1-methylpyrazole-4-carboxylate

C16H16N4O4 — CID 132776826

IUPACmethyl 5-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C)c1C1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C16H16N4O4/c1-20-14(9(7-19-20)16(22)23-2)12-8(6-17)15(18)24-11-5-3-4-10(21)13(11)12/h7,12H,3-5,18H2,1-2H3
InChIKeyUESDXYYQAMIGDV-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.02
Rot. Bonds2

About methyl 5-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-1-methylpyrazole-4-carboxylate

methyl 5-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-1-methylpyrazole-4-carboxylate (PubChem CID 132776826) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is methyl 5-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-1-methylpyrazole-4-carboxylate
PubChem CID132776826
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Namemethyl 5-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(C)c1C1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIInChI=1S/C16H16N4O4/c1-20-14(9(7-19-20)16(22)23-2)12-8(6-17)15(18)24-11-5-3-4-10(21)13(11)12/h7,12H,3-5,18H2,1-2H3
InChIKeyUESDXYYQAMIGDV-UHFFFAOYSA-N
XLogP1.02
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-1-methylpyrazole-4-carboxylate (CID 132776826) is methyl 5-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-1-methylpyrazole-4-carboxylate is COC(=O)c1cnn(C)c1C1C(C#N)=C(N)OC2=C1C(=O)CCC2.
What is the InChIKey of methyl 5-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-1-methylpyrazole-4-carboxylate?
The InChIKey is UESDXYYQAMIGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-20-14(9(7-19-20)16(22)23-2)12-8(6-17)15(18)24-11-5-3-4-10(21)13(11)12/h7,12H,3-5,18H2,1-2H3.
What are the key properties of methyl 5-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-1-methylpyrazole-4-carboxylate?
methyl 5-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-1-methylpyrazole-4-carboxylate has a molecular weight of 328.33 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 132776826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).