N-[3-hydroxy-4-(methoxyamino)-1-(2-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

C27H27N5O5 — CID 141313072

IUPACN-[3-hydroxy-4-(methoxyamino)-1-(2-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESCONC(=O)C(O)C(Cc1ccccc1OC)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C27H27N5O5/c1-36-23-13-7-6-11-19(23)17-22(24(33)27(35)31-37-2)29-26(34)20-12-8-15-28-25(20)32-16-14-21(30-32)18-9-4-3-5-10-18/h3-16,22,24,33H,17H2,1-2H3,(H,29,34)(H,31,35)
InChIKeyBJUZAKNSWFQYRQ-UHFFFAOYSA-N
MW501.54 g/mol
LogP2.32
Rot. Bonds10

About N-[3-hydroxy-4-(methoxyamino)-1-(2-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide

N-[3-hydroxy-4-(methoxyamino)-1-(2-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (PubChem CID 141313072) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is N-[3-hydroxy-4-(methoxyamino)-1-(2-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-4-(methoxyamino)-1-(2-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
PubChem CID141313072
Molecular FormulaC27H27N5O5
Molecular Weight501.54 g/mol
Exact Mass501.20
IUPAC NameN-[3-hydroxy-4-(methoxyamino)-1-(2-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
SMILESCONC(=O)C(O)C(Cc1ccccc1OC)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIInChI=1S/C27H27N5O5/c1-36-23-13-7-6-11-19(23)17-22(24(33)27(35)31-37-2)29-26(34)20-12-8-15-28-25(20)32-16-14-21(30-32)18-9-4-3-5-10-18/h3-16,22,24,33H,17H2,1-2H3,(H,29,34)(H,31,35)
InChIKeyBJUZAKNSWFQYRQ-UHFFFAOYSA-N
XLogP2.32
TPSA127.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
2-[3-(4-fluorophenyl)pyrazol-1-yl]-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]pyridine-3-carboxamide
CID 53258820
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-thiophen-2-ylbutan-2-yl)-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 66720117
2-hydroxy-4-phenyl-3-[[2-(3-phenylpyrazol-1-yl)-3-pyridinyl]methylamino]butanoic acid
CID 67260907
N-(1-amino-1,2-dioxoheptan-3-yl)-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide
CID 66719963
ethyl 2-hydroxy-3-[[2-(4-methyl-3-phenylpyrazol-1-yl)pyridine-3-carbonyl]amino]-4-phenylbutanoate
CID 67240113
N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 67238293
N-[1-(2-carbamoyl-1,3-dioxol-2-yl)-2-pyridin-3-ylethyl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 141244777
N-[(2S)-4-(2-morpholin-4-ylethoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 87321127
N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-[3-(5-chloro-2-methoxyphenyl)pyrazol-1-yl]pyridine-3-carboxamide
CID 67508620
N-(1-amino-2-hydroxy-1-oxoheptan-3-yl)-2-(4-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 66720115

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-(methoxyamino)-1-(2-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The IUPAC name of N-[3-hydroxy-4-(methoxyamino)-1-(2-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide (CID 141313072) is N-[3-hydroxy-4-(methoxyamino)-1-(2-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-hydroxy-4-(methoxyamino)-1-(2-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-hydroxy-4-(methoxyamino)-1-(2-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is CONC(=O)C(O)C(Cc1ccccc1OC)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1.
What is the InChIKey of N-[3-hydroxy-4-(methoxyamino)-1-(2-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
The InChIKey is BJUZAKNSWFQYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-36-23-13-7-6-11-19(23)17-22(24(33)27(35)31-37-2)29-26(34)20-12-8-15-28-25(20)32-16-14-21(30-32)18-9-4-3-5-10-18/h3-16,22,24,33H,17H2,1-2H3,(H,29,34)(H,31,35).
What are the key properties of N-[3-hydroxy-4-(methoxyamino)-1-(2-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide?
N-[3-hydroxy-4-(methoxyamino)-1-(2-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide has a molecular weight of 501.54 g/mol, XLogP of 2.32, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-4-(methoxyamino)-1-(2-methoxyphenyl)-4-oxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 141313072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).