N-[3-[3-[(4-cyano-1H-pyrazol-5-yl)imino]propanoyl]phenyl]-N-ethylacetamide

C17H17N5O2 — CID 70337335

IUPACN-[3-[3-[(4-cyano-1H-pyrazol-5-yl)imino]propanoyl]phenyl]-N-ethylacetamide
SMILESCCN(C(C)=O)c1cccc(C(=O)CC=Nc2[nH]ncc2C#N)c1
InChIInChI=1S/C17H17N5O2/c1-3-22(12(2)23)15-6-4-5-13(9-15)16(24)7-8-19-17-14(10-18)11-20-21-17/h4-6,8-9,11H,3,7H2,1-2H3,(H,20,21)
InChIKeyMOXCHEMSQYLERP-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.63
Rot. Bonds6

About N-[3-[3-[(4-cyano-1H-pyrazol-5-yl)imino]propanoyl]phenyl]-N-ethylacetamide

N-[3-[3-[(4-cyano-1H-pyrazol-5-yl)imino]propanoyl]phenyl]-N-ethylacetamide (PubChem CID 70337335) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is N-[3-[3-[(4-cyano-1H-pyrazol-5-yl)imino]propanoyl]phenyl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[3-[3-[(4-cyano-1H-pyrazol-5-yl)imino]propanoyl]phenyl]-N-ethylacetamide
PubChem CID70337335
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC NameN-[3-[3-[(4-cyano-1H-pyrazol-5-yl)imino]propanoyl]phenyl]-N-ethylacetamide
SMILESCCN(C(C)=O)c1cccc(C(=O)CC=Nc2[nH]ncc2C#N)c1
InChIInChI=1S/C17H17N5O2/c1-3-22(12(2)23)15-6-4-5-13(9-15)16(24)7-8-19-17-14(10-18)11-20-21-17/h4-6,8-9,11H,3,7H2,1-2H3,(H,20,21)
InChIKeyMOXCHEMSQYLERP-UHFFFAOYSA-N
XLogP2.63
TPSA102.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[acetyl(ethyl)amino]phenyl]-N-(4-cyano-1H-pyrazol-5-yl)-3-oxopropanamide
CID 169436964
N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide
CID 131881488
sodium N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide
CID 131881487
N-[3-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)phenyl]-N-ethylacetamide;methane
CID 159810489
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
diethyl (Z)-2-[(E)-(4-cyano-1H-pyrazol-5-yl)iminomethyl]-3-hydroxybut-2-enedioate
CID 135604484
N-ethyl-N-(3-nitrophenyl)acetamide
CID 3338972
2-(N-acetyl-3-cyanoanilino)-N-ethyl-N-phenylacetamide
CID 113180925
3-cyano-N-ethyl-N-(3-methylphenyl)benzamide
CID 60737545
N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide
CID 13476003
N,N-dimethylethenamine;N-ethyl-N-(3-formylphenyl)acetamide
CID 143013806
3-(4-cyano-1H-pyrazol-5-yl)-1,1-diethylurea
CID 79503578

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(4-cyano-1H-pyrazol-5-yl)imino]propanoyl]phenyl]-N-ethylacetamide?
The IUPAC name of N-[3-[3-[(4-cyano-1H-pyrazol-5-yl)imino]propanoyl]phenyl]-N-ethylacetamide (CID 70337335) is N-[3-[3-[(4-cyano-1H-pyrazol-5-yl)imino]propanoyl]phenyl]-N-ethylacetamide.
What is the SMILES notation for N-[3-[3-[(4-cyano-1H-pyrazol-5-yl)imino]propanoyl]phenyl]-N-ethylacetamide?
The canonical SMILES for N-[3-[3-[(4-cyano-1H-pyrazol-5-yl)imino]propanoyl]phenyl]-N-ethylacetamide is CCN(C(C)=O)c1cccc(C(=O)CC=Nc2[nH]ncc2C#N)c1.
What is the InChIKey of N-[3-[3-[(4-cyano-1H-pyrazol-5-yl)imino]propanoyl]phenyl]-N-ethylacetamide?
The InChIKey is MOXCHEMSQYLERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-3-22(12(2)23)15-6-4-5-13(9-15)16(24)7-8-19-17-14(10-18)11-20-21-17/h4-6,8-9,11H,3,7H2,1-2H3,(H,20,21).
What are the key properties of N-[3-[3-[(4-cyano-1H-pyrazol-5-yl)imino]propanoyl]phenyl]-N-ethylacetamide?
N-[3-[3-[(4-cyano-1H-pyrazol-5-yl)imino]propanoyl]phenyl]-N-ethylacetamide has a molecular weight of 323.36 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[(4-cyano-1H-pyrazol-5-yl)imino]propanoyl]phenyl]-N-ethylacetamide is sourced from PubChem (CID 70337335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).