tert-butyl 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate

C25H28N4O4 — CID 118978473

IUPACtert-butyl 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
SMILESCOc1cn(C(Cc2ccn(C)n2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(C)ccc1C#N
InChIInChI=1S/C25H28N4O4/c1-16-7-8-17(14-26)19(11-16)20-13-23(30)29(15-22(20)32-6)21(24(31)33-25(2,3)4)12-18-9-10-28(5)27-18/h7-11,13,15,21H,12H2,1-6H3
InChIKeyIMMMVESKZBZUTG-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.56
Rot. Bonds6

About tert-butyl 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate

tert-butyl 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate (PubChem CID 118978473) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
PubChem CID118978473
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Nametert-butyl 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
SMILESCOc1cn(C(Cc2ccn(C)n2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(C)ccc1C#N
InChIInChI=1S/C25H28N4O4/c1-16-7-8-17(14-26)19(11-16)20-13-23(30)29(15-22(20)32-6)21(24(31)33-25(2,3)4)12-18-9-10-28(5)27-18/h7-11,13,15,21H,12H2,1-6H3
InChIKeyIMMMVESKZBZUTG-UHFFFAOYSA-N
XLogP3.56
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 6-amino-5-cyano-4-(2,5-dimethyl-3-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}phenyl)-2-methyl-4H-pyran-3-carboxylate
CID 6621010
ethyl 6-amino-5-cyano-4-(2,5-dimethyl-3-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}phenyl)-2-methyl-4H-pyran-3-carboxylate
CID 46500645
Tert-butyl 2-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
CID 121245916
2-[4-(2-Cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
CID 121245979
Tert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
CID 137447743
2-[4-(5-Fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid
CID 137447770
2-[1-[4-(3-Fluoro-4-propanoylphenyl)-1-(1-methylpyrazol-3-yl)-3-oxobutan-2-yl]-5-methoxy-2-oxo-4-pyridinyl]-4-methylbenzonitrile
CID 147173187
4-[3-[4-(2-Cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide
CID 148772614
methyl (4S)-6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 28595629
methyl (4R)-6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 28595630
ethyl (4S)-6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 92651622
ethyl (4R)-6-amino-5-cyano-4-[2,5-dimethyl-3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 92651623

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The IUPAC name of tert-butyl 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate (CID 118978473) is tert-butyl 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate.
What is the SMILES notation for tert-butyl 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The canonical SMILES for tert-butyl 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate is COc1cn(C(Cc2ccn(C)n2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(C)ccc1C#N.
What is the InChIKey of tert-butyl 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The InChIKey is IMMMVESKZBZUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-16-7-8-17(14-26)19(11-16)20-13-23(30)29(15-22(20)32-6)21(24(31)33-25(2,3)4)12-18-9-10-28(5)27-18/h7-11,13,15,21H,12H2,1-6H3.
What are the key properties of tert-butyl 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
tert-butyl 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate has a molecular weight of 448.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate is sourced from PubChem (CID 118978473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).