ethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate

C20H20N4O3 — CID 169392682

IUPACethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(-c2ccn(C)n2)c1
InChIInChI=1S/C20H20N4O3/c1-4-26-20(25)17-12(2)27-19(22)15(11-21)18(17)14-7-5-6-13(10-14)16-8-9-24(3)23-16/h5-10,18H,4,22H2,1-3H3
InChIKeyHRIQMMIJPXOFRZ-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.73
Rot. Bonds4

About ethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate (PubChem CID 169392682) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate
PubChem CID169392682
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(-c2ccn(C)n2)c1
InChIInChI=1S/C20H20N4O3/c1-4-26-20(25)17-12(2)27-19(22)15(11-21)18(17)14-7-5-6-13(10-14)16-8-9-24(3)23-16/h5-10,18H,4,22H2,1-3H3
InChIKeyHRIQMMIJPXOFRZ-UHFFFAOYSA-N
XLogP2.73
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-4-[3-(3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391082
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 4242798
ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate
CID 169391400
ethyl 6-amino-5-cyano-2-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate
CID 169390738
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethylsulfonyl)phenyl]-4H-pyran-3-carboxylate
CID 169392472
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate (CID 169392682) is ethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(-c2ccn(C)n2)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate?
The InChIKey is HRIQMMIJPXOFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-4-26-20(25)17-12(2)27-19(22)15(11-21)18(17)14-7-5-6-13(10-14)16-8-9-24(3)23-16/h5-10,18H,4,22H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate has a molecular weight of 364.41 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 169392682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).