ethyl 5-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-1-ethylpyrazole-3-carboxylate

C18H20N4O4 — CID 124876298

IUPACethyl 5-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-1-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)n(CC)n1
InChIInChI=1S/C18H20N4O4/c1-3-22-12(8-11(21-22)18(24)25-4-2)15-10(9-19)17(20)26-14-7-5-6-13(23)16(14)15/h8,15H,3-7,20H2,1-2H3/t15-/m1/s1
InChIKeyMPQMVSCZZNXDOW-OAHLLOKOSA-N
MW356.38 g/mol
LogP1.89
Rot. Bonds4

About ethyl 5-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-1-ethylpyrazole-3-carboxylate

ethyl 5-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-1-ethylpyrazole-3-carboxylate (PubChem CID 124876298) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is ethyl 5-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-1-ethylpyrazole-3-carboxylate
PubChem CID124876298
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Nameethyl 5-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-1-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)n(CC)n1
InChIInChI=1S/C18H20N4O4/c1-3-22-12(8-11(21-22)18(24)25-4-2)15-10(9-19)17(20)26-14-7-5-6-13(23)16(14)15/h8,15H,3-7,20H2,1-2H3/t15-/m1/s1
InChIKeyMPQMVSCZZNXDOW-OAHLLOKOSA-N
XLogP1.89
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-1-ethylpyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-1-ethylpyrazole-3-carboxylate
CID 124876297
2-amino-4-(2-butan-2-ylpyrazol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 132948257
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002366
(4S)-2-amino-4-[1-[(1S)-1-ethoxyethyl]pyrazol-4-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124875193
methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate
CID 2908040
methyl 4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]benzoate
CID 672977
methyl 5-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-1-methylpyrazole-4-carboxylate
CID 132776826
(4S)-2-amino-5-oxo-4-(1,3,5-trimethylpyrazol-4-yl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 841959
(4R)-2-amino-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021
(4S)-2-amino-4-(2,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002377
(4S)-2-amino-4-(1-butyl-4-chloro-3-methylpyrazol-5-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 124877634

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-1-ethylpyrazole-3-carboxylate (CID 124876298) is ethyl 5-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-1-ethylpyrazole-3-carboxylate is CCOC(=O)c1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)n(CC)n1.
What is the InChIKey of ethyl 5-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-1-ethylpyrazole-3-carboxylate?
The InChIKey is MPQMVSCZZNXDOW-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-3-22-12(8-11(21-22)18(24)25-4-2)15-10(9-19)17(20)26-14-7-5-6-13(23)16(14)15/h8,15H,3-7,20H2,1-2H3/t15-/m1/s1.
What are the key properties of ethyl 5-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-1-ethylpyrazole-3-carboxylate?
ethyl 5-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-1-ethylpyrazole-3-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 124876298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).