ethyl 2-hydroxy-3-[[2-(4-methyl-3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-phenylbutanoate

C28H28N4O4 — CID 67240113

IUPACethyl 2-hydroxy-3-[[2-(4-methyl-3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-phenylbutanoate
SMILESCCOC(=O)C(O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1cc(C)c(-c2ccccc2)n1
InChIInChI=1S/C28H28N4O4/c1-3-36-28(35)25(33)23(17-20-11-6-4-7-12-20)30-27(34)22-15-10-16-29-26(22)32-18-19(2)24(31-32)21-13-8-5-9-14-21/h4-16,18,23,25,33H,3,17H2,1-2H3,(H,30,34)
InChIKeyXOKAXXNKLAIVBM-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.51
Rot. Bonds9

About ethyl 2-hydroxy-3-[[2-(4-methyl-3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-phenylbutanoate

ethyl 2-hydroxy-3-[[2-(4-methyl-3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-phenylbutanoate (PubChem CID 67240113) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-[[2-(4-methyl-3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-[[2-(4-methyl-3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-phenylbutanoate
PubChem CID67240113
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Nameethyl 2-hydroxy-3-[[2-(4-methyl-3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-phenylbutanoate
SMILESCCOC(=O)C(O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1cc(C)c(-c2ccccc2)n1
InChIInChI=1S/C28H28N4O4/c1-3-36-28(35)25(33)23(17-20-11-6-4-7-12-20)30-27(34)22-15-10-16-29-26(22)32-18-19(2)24(31-32)21-13-8-5-9-14-21/h4-16,18,23,25,33H,3,17H2,1-2H3,(H,30,34)
InChIKeyXOKAXXNKLAIVBM-UHFFFAOYSA-N
XLogP3.51
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoate;2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]butanoic acid
CID 87329244
N-(1-amino-2-hydroxy-1-oxoheptan-3-yl)-2-(4-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 66720115
2-(3-cyclopropylpyrazol-1-yl)-N-[(2R)-3-hydroxy-4-(methylamino)-4-oxo-1-phenylbutan-2-yl]pyridine-3-carboxamide
CID 67241063
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-fluorophenyl)-4-(methanesulfonamidomethyl)pyrazol-1-yl]pyridine-3-carboxamide
CID 66720020
N-[3-hydroxy-4-(methoxyamino)-1-(2-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 141313072
ethyl (2S,3R)-2-hydroxy-3-(phenylmethoxycarbonylamino)-4-(4-pyridin-3-ylphenyl)butanoate
CID 58075931
N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 67238226
N-(4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl)-5-methyl-2-pyrimidin-2-ylpyrazole-3-carboxamide
CID 134396791
N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-bromo-1-methylpyrazole-4-carboxamide
CID 153484051
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-2-yl)pyridine-3-carboxamide
CID 71768845
2-[3-(4-fluorophenyl)pyrazol-1-yl]-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]pyridine-3-carboxamide
CID 53258820
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[[cyclopropyl(methyl)amino]methyl]pyrazol-1-yl]pyridine-3-carboxamide
CID 71768704

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-[[2-(4-methyl-3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-phenylbutanoate?
The IUPAC name of ethyl 2-hydroxy-3-[[2-(4-methyl-3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-phenylbutanoate (CID 67240113) is ethyl 2-hydroxy-3-[[2-(4-methyl-3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-hydroxy-3-[[2-(4-methyl-3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-phenylbutanoate?
The canonical SMILES for ethyl 2-hydroxy-3-[[2-(4-methyl-3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-phenylbutanoate is CCOC(=O)C(O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1cc(C)c(-c2ccccc2)n1.
What is the InChIKey of ethyl 2-hydroxy-3-[[2-(4-methyl-3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-phenylbutanoate?
The InChIKey is XOKAXXNKLAIVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-3-36-28(35)25(33)23(17-20-11-6-4-7-12-20)30-27(34)22-15-10-16-29-26(22)32-18-19(2)24(31-32)21-13-8-5-9-14-21/h4-16,18,23,25,33H,3,17H2,1-2H3,(H,30,34).
What are the key properties of ethyl 2-hydroxy-3-[[2-(4-methyl-3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-phenylbutanoate?
ethyl 2-hydroxy-3-[[2-(4-methyl-3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-phenylbutanoate has a molecular weight of 484.56 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-[[2-(4-methyl-3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 67240113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).