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

C24H25ClN4O3 — CID 121245964

IUPACtert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
SMILESCc1cn(C(Cc2ccn(C)n2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C24H25ClN4O3/c1-15-14-29(22(30)12-19(15)20-10-17(25)7-6-16(20)13-26)21(23(31)32-24(2,3)4)11-18-8-9-28(5)27-18/h6-10,12,14,21H,11H2,1-5H3
InChIKeyNGCLCHKUVWQBFS-UHFFFAOYSA-N
MW452.94 g/mol
LogP4.21
Rot. Bonds5

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

tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate (PubChem CID 121245964) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
PubChem CID121245964
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Nametert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate
SMILESCc1cn(C(Cc2ccn(C)n2)C(=O)OC(C)(C)C)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C24H25ClN4O3/c1-15-14-29(22(30)12-19(15)20-10-17(25)7-6-16(20)13-26)21(23(31)32-24(2,3)4)11-18-8-9-28(5)27-18/h6-10,12,14,21H,11H2,1-5H3
InChIKeyNGCLCHKUVWQBFS-UHFFFAOYSA-N
XLogP4.21
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(5-methyl-1,2-oxazol-3-yl)propanoate
CID 118978540
tert-butyl 2-[5-chloro-4-(5-chloro-2-cyanophenyl)-2-oxo-1-pyridinyl]propanoate
CID 145050275
2-[4-(2-cyano-5-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoic acid;hydrochloride
CID 118978537
tert-butyl 2-[4-[5-chloro-2-(difluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoate
CID 118978470
5-[3-[4-(2-cyano-5-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-3-yl)-2-oxobutyl]pyridine-2-carboxamide
CID 148956330
2-[5-(5-chloro-2-cyanophenyl)-4-cyclopropyl-8-oxa-2-azabicyclo[5.1.0]octa-3,5-dien-2-yl]-3-(1-methylpyrazol-3-yl)propanoic acid
CID 137447799
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
CID 146782348
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)-2-oxobutyl]-2-fluorobenzamide
CID 157098749
ethyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate
CID 147234491
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]benzoate
CID 147885399
4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-2-fluorobenzamide
CID 118978479
4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid
CID 149365728

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The IUPAC name of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate (CID 121245964) is tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-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-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The canonical SMILES for tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate is Cc1cn(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-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
The InChIKey is NGCLCHKUVWQBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-15-14-29(22(30)12-19(15)20-10-17(25)7-6-16(20)13-26)21(23(31)32-24(2,3)4)11-18-8-9-28(5)27-18/h6-10,12,14,21H,11H2,1-5H3.
What are the key properties of tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate?
tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate has a molecular weight of 452.94 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(5-chloro-2-cyanophenyl)-5-methyl-2-oxo-1-pyridinyl]-3-(1-methylpyrazol-3-yl)propanoate is sourced from PubChem (CID 121245964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).