N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(1-methylpyrazol-3-yl)ethynyl]benzamide

C19H20N4O4 — CID 146887425

IUPACN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(1-methylpyrazol-3-yl)ethynyl]benzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccn(C)n2)cc1
InChIInChI=1S/C19H20N4O4/c1-20-18(26)17(16(25)12-24)23(3)19(27)14-7-4-13(5-8-14)6-9-15-10-11-22(2)21-15/h4-5,7-8,10-11,17,24H,12H2,1-3H3,(H,20,26)
InChIKeySXLABEKZWCCGJQ-UHFFFAOYSA-N
MW368.39 g/mol
LogP-0.43
Rot. Bonds5

About N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(1-methylpyrazol-3-yl)ethynyl]benzamide

N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(1-methylpyrazol-3-yl)ethynyl]benzamide (PubChem CID 146887425) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(1-methylpyrazol-3-yl)ethynyl]benzamide.

Molecular Properties

Compound NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(1-methylpyrazol-3-yl)ethynyl]benzamide
PubChem CID146887425
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC NameN-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(1-methylpyrazol-3-yl)ethynyl]benzamide
SMILESCNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccn(C)n2)cc1
InChIInChI=1S/C19H20N4O4/c1-20-18(26)17(16(25)12-24)23(3)19(27)14-7-4-13(5-8-14)6-9-15-10-11-22(2)21-15/h4-5,7-8,10-11,17,24H,12H2,1-3H3,(H,20,26)
InChIKeySXLABEKZWCCGJQ-UHFFFAOYSA-N
XLogP-0.43
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
CID 157314572
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide
CID 159981981
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide
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N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide
CID 153036090
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]phenyl]ethynyl]benzamide
CID 161089448
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)phenyl]ethynyl]benzamide
CID 147948086
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]ethynyl]benzamide
CID 161408099
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-(3-methylbenzimidazol-5-yl)benzamide
CID 147110302
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-imidazol-1-ylpropoxy)phenyl]-N-methylbenzamide
CID 147307399
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CID 158371672
N-hydroxy-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]-methylamino]-N'-methylpropanediamide
CID 130207847
N-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413245

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(1-methylpyrazol-3-yl)ethynyl]benzamide?
The IUPAC name of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(1-methylpyrazol-3-yl)ethynyl]benzamide (CID 146887425) is N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(1-methylpyrazol-3-yl)ethynyl]benzamide.
What is the SMILES notation for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(1-methylpyrazol-3-yl)ethynyl]benzamide?
The canonical SMILES for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(1-methylpyrazol-3-yl)ethynyl]benzamide is CNC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccn(C)n2)cc1.
What is the InChIKey of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(1-methylpyrazol-3-yl)ethynyl]benzamide?
The InChIKey is SXLABEKZWCCGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-20-18(26)17(16(25)12-24)23(3)19(27)14-7-4-13(5-8-14)6-9-15-10-11-22(2)21-15/h4-5,7-8,10-11,17,24H,12H2,1-3H3,(H,20,26).
What are the key properties of N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(1-methylpyrazol-3-yl)ethynyl]benzamide?
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(1-methylpyrazol-3-yl)ethynyl]benzamide has a molecular weight of 368.39 g/mol, XLogP of -0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(1-methylpyrazol-3-yl)ethynyl]benzamide is sourced from PubChem (CID 146887425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).