3-[3-[acetyl(ethyl)amino]phenyl]-N-(4-cyano-1H-pyrazol-5-yl)-3-oxopropanamide

C17H17N5O3 — CID 169436964

IUPAC3-[3-[acetyl(ethyl)amino]phenyl]-N-(4-cyano-1H-pyrazol-5-yl)-3-oxopropanamide
SMILESCCN(C(C)=O)c1cccc(C(=O)CC(=O)Nc2[nH]ncc2C#N)c1
InChIInChI=1S/C17H17N5O3/c1-3-22(11(2)23)14-6-4-5-12(7-14)15(24)8-16(25)20-17-13(9-18)10-19-21-17/h4-7,10H,3,8H2,1-2H3,(H2,19,20,21,25)
InChIKeyUZNRQIQXYZHYHJ-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.87
Rot. Bonds6

About 3-[3-[acetyl(ethyl)amino]phenyl]-N-(4-cyano-1H-pyrazol-5-yl)-3-oxopropanamide

3-[3-[acetyl(ethyl)amino]phenyl]-N-(4-cyano-1H-pyrazol-5-yl)-3-oxopropanamide (PubChem CID 169436964) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-[3-[acetyl(ethyl)amino]phenyl]-N-(4-cyano-1H-pyrazol-5-yl)-3-oxopropanamide.

Molecular Properties

Compound Name3-[3-[acetyl(ethyl)amino]phenyl]-N-(4-cyano-1H-pyrazol-5-yl)-3-oxopropanamide
PubChem CID169436964
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name3-[3-[acetyl(ethyl)amino]phenyl]-N-(4-cyano-1H-pyrazol-5-yl)-3-oxopropanamide
SMILESCCN(C(C)=O)c1cccc(C(=O)CC(=O)Nc2[nH]ncc2C#N)c1
InChIInChI=1S/C17H17N5O3/c1-3-22(11(2)23)14-6-4-5-12(7-14)15(24)8-16(25)20-17-13(9-18)10-19-21-17/h4-7,10H,3,8H2,1-2H3,(H2,19,20,21,25)
InChIKeyUZNRQIQXYZHYHJ-UHFFFAOYSA-N
XLogP1.87
TPSA118.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-[(4-cyano-1H-pyrazol-5-yl)imino]propanoyl]phenyl]-N-ethylacetamide
CID 70337335
N-(4-cyano-1H-pyrazol-5-yl)-3-oxobutanamide
CID 110470623
3-(4-cyano-1H-pyrazol-5-yl)-1,1-diethylurea
CID 79503578
N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide
CID 131881488
N-(4-cyano-1H-pyrazol-5-yl)-3-(3-methylphenoxy)propanamide
CID 78913810
N-(4-cyano-1H-pyrazol-5-yl)-2-thiophen-2-ylacetamide
CID 79503473
4-butyl-N-(4-cyano-1H-pyrazol-5-yl)benzamide
CID 171984736
3-chloro-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide
CID 110473457
N-(3-acetylphenyl)acetamide;5-amino-1H-pyrazole-4-carbonitrile;N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide;N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]acetamide;N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-ethylacetamide
CID 160951937
N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)phenyl]-N-ethylacetamide;methane
CID 159810489
N-(3-cyanophenyl)-3-(N,3-diacetylanilino)propanamide
CID 113130769
N-(4-cyano-1H-pyrazol-5-yl)-4-propan-2-ylbenzamide
CID 78913840

Frequently Asked Questions

What is the IUPAC name of 3-[3-[acetyl(ethyl)amino]phenyl]-N-(4-cyano-1H-pyrazol-5-yl)-3-oxopropanamide?
The IUPAC name of 3-[3-[acetyl(ethyl)amino]phenyl]-N-(4-cyano-1H-pyrazol-5-yl)-3-oxopropanamide (CID 169436964) is 3-[3-[acetyl(ethyl)amino]phenyl]-N-(4-cyano-1H-pyrazol-5-yl)-3-oxopropanamide.
What is the SMILES notation for 3-[3-[acetyl(ethyl)amino]phenyl]-N-(4-cyano-1H-pyrazol-5-yl)-3-oxopropanamide?
The canonical SMILES for 3-[3-[acetyl(ethyl)amino]phenyl]-N-(4-cyano-1H-pyrazol-5-yl)-3-oxopropanamide is CCN(C(C)=O)c1cccc(C(=O)CC(=O)Nc2[nH]ncc2C#N)c1.
What is the InChIKey of 3-[3-[acetyl(ethyl)amino]phenyl]-N-(4-cyano-1H-pyrazol-5-yl)-3-oxopropanamide?
The InChIKey is UZNRQIQXYZHYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-3-22(11(2)23)14-6-4-5-12(7-14)15(24)8-16(25)20-17-13(9-18)10-19-21-17/h4-7,10H,3,8H2,1-2H3,(H2,19,20,21,25).
What are the key properties of 3-[3-[acetyl(ethyl)amino]phenyl]-N-(4-cyano-1H-pyrazol-5-yl)-3-oxopropanamide?
3-[3-[acetyl(ethyl)amino]phenyl]-N-(4-cyano-1H-pyrazol-5-yl)-3-oxopropanamide has a molecular weight of 339.36 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[acetyl(ethyl)amino]phenyl]-N-(4-cyano-1H-pyrazol-5-yl)-3-oxopropanamide is sourced from PubChem (CID 169436964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).