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

C24H25ClN4O4 — CID 118978144

IUPACtert-butyl 2-[4-(5-chloro-2-cyanophenyl)-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(Cl)ccc1C#N
InChIInChI=1S/C24H25ClN4O4/c1-24(2,3)33-23(31)20(11-17-8-9-28(4)27-17)29-14-21(32-5)19(12-22(29)30)18-10-16(25)7-6-15(18)13-26/h6-10,12,14,20H,11H2,1-5H3
InChIKeyNAHWQMRALLQWDT-UHFFFAOYSA-N
MW468.94 g/mol
LogP3.91
Rot. Bonds6

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

tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate (PubChem CID 118978144) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
PubChem CID118978144
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC Nametert-butyl 2-[4-(5-chloro-2-cyanophenyl)-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(Cl)ccc1C#N
InChIInChI=1S/C24H25ClN4O4/c1-24(2,3)33-23(31)20(11-17-8-9-28(4)27-17)29-14-21(32-5)19(12-22(29)30)18-10-16(25)7-6-15(18)13-26/h6-10,12,14,20H,11H2,1-5H3
InChIKeyNAHWQMRALLQWDT-UHFFFAOYSA-N
XLogP3.91
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoyl]amino]-2-fluorobenzamide
CID 118978489
Tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethoxy)-2-oxopyridin-1-yl]-3-pyridin-2-ylpropanoate
CID 121245911
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-chloro-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxopyridin-1-yl]-4-methoxybutanoate
CID 135205549
Tert-butyl 2-[4-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxopyridin-1-yl]-4-methoxybutanoate
CID 135205759
Tert-butyl 2-[4-(5-fluoro-2-propan-2-ylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
CID 137447743
Tert-butyl 2-[4-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]-5-methoxy-2-oxopyridin-1-yl]-4,4-difluoropentanoate
CID 145226757
4-[3-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]-2-fluorobenzamide
CID 158696050
Tert-butyl 2-[4-[5-chloro-2-[1-(1,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoate
CID 175522248
tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxopyridin-1(2H)-yl]-3-(pyridin-2-yl)propanoate
CID 118054791
2-[4-(5-Chloro-2-cyanophenyl)-5-methoxy-2-oxopyridin-1(2H)-yl]-3-(pyridin-2-yl)propanoic acid
CID 118054828

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The IUPAC name of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate (CID 118978144) is tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate.
What is the SMILES notation for tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The canonical SMILES for tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-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(Cl)ccc1C#N.
What is the InChIKey of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The InChIKey is NAHWQMRALLQWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c1-24(2,3)33-23(31)20(11-17-8-9-28(4)27-17)29-14-21(32-5)19(12-22(29)30)18-10-16(25)7-6-15(18)13-26/h6-10,12,14,20H,11H2,1-5H3.
What are the key properties of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate has a molecular weight of 468.94 g/mol, XLogP of 3.91, 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-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate is sourced from PubChem (CID 118978144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).