2-cyano-N,N-diethyl-3-[1-(2-fluorophenyl)pyrazol-4-yl]-3-oxopropanamide

C17H17FN4O2 — CID 48906977

IUPAC2-cyano-N,N-diethyl-3-[1-(2-fluorophenyl)pyrazol-4-yl]-3-oxopropanamide
SMILESCCN(CC)C(=O)C(C#N)C(=O)c1cnn(-c2ccccc2F)c1
InChIInChI=1S/C17H17FN4O2/c1-3-21(4-2)17(24)13(9-19)16(23)12-10-20-22(11-12)15-8-6-5-7-14(15)18/h5-8,10-11,13H,3-4H2,1-2H3
InChIKeyPVIDCAYBEDZBRK-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.20
Rot. Bonds6

About 2-cyano-N,N-diethyl-3-[1-(2-fluorophenyl)pyrazol-4-yl]-3-oxopropanamide

2-cyano-N,N-diethyl-3-[1-(2-fluorophenyl)pyrazol-4-yl]-3-oxopropanamide (PubChem CID 48906977) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-cyano-N,N-diethyl-3-[1-(2-fluorophenyl)pyrazol-4-yl]-3-oxopropanamide.

Molecular Properties

Compound Name2-cyano-N,N-diethyl-3-[1-(2-fluorophenyl)pyrazol-4-yl]-3-oxopropanamide
PubChem CID48906977
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name2-cyano-N,N-diethyl-3-[1-(2-fluorophenyl)pyrazol-4-yl]-3-oxopropanamide
SMILESCCN(CC)C(=O)C(C#N)C(=O)c1cnn(-c2ccccc2F)c1
InChIInChI=1S/C17H17FN4O2/c1-3-21(4-2)17(24)13(9-19)16(23)12-10-20-22(11-12)15-8-6-5-7-14(15)18/h5-8,10-11,13H,3-4H2,1-2H3
InChIKeyPVIDCAYBEDZBRK-UHFFFAOYSA-N
XLogP2.20
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]-N,N-diethylcarboxamide
CID 2471334
N-(3-{3-[2-(2-Fluoro-phenyl)-2H-pyrazol-3-yl]-4-oxo-4H-pyridazin-1-yl}-phenyl)-N-methyl-acetamide
CID 59370073
1-(1-phenyl-1H-pyrazol-4-yl)ethan-1-one
CID 822987
US10617680, Example 318
CID 135355558
US10617680, Example 273
CID 135355587
US10617680, Example 240
CID 155295441
US10280149, Example 124
CID 121479053
US10617680, Example 256
CID 135355258
US10617680, Example 239
CID 135355407
1-(4-fluorophenyl)-N,5-dimethyl-N-(1-methylpiperidin-4-yl)pyrazole-4-carboxamide
CID 2813250
(4-Ethylpiperazin-1-yl)-[1-(4-fluorophenyl)-5-propylpyrazol-4-yl]methanone
CID 8079695
[1-(4-Fluorophenyl)-5-propylpyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 8080070

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N,N-diethyl-3-[1-(2-fluorophenyl)pyrazol-4-yl]-3-oxopropanamide?
The IUPAC name of 2-cyano-N,N-diethyl-3-[1-(2-fluorophenyl)pyrazol-4-yl]-3-oxopropanamide (CID 48906977) is 2-cyano-N,N-diethyl-3-[1-(2-fluorophenyl)pyrazol-4-yl]-3-oxopropanamide.
What is the SMILES notation for 2-cyano-N,N-diethyl-3-[1-(2-fluorophenyl)pyrazol-4-yl]-3-oxopropanamide?
The canonical SMILES for 2-cyano-N,N-diethyl-3-[1-(2-fluorophenyl)pyrazol-4-yl]-3-oxopropanamide is CCN(CC)C(=O)C(C#N)C(=O)c1cnn(-c2ccccc2F)c1.
What is the InChIKey of 2-cyano-N,N-diethyl-3-[1-(2-fluorophenyl)pyrazol-4-yl]-3-oxopropanamide?
The InChIKey is PVIDCAYBEDZBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c1-3-21(4-2)17(24)13(9-19)16(23)12-10-20-22(11-12)15-8-6-5-7-14(15)18/h5-8,10-11,13H,3-4H2,1-2H3.
What are the key properties of 2-cyano-N,N-diethyl-3-[1-(2-fluorophenyl)pyrazol-4-yl]-3-oxopropanamide?
2-cyano-N,N-diethyl-3-[1-(2-fluorophenyl)pyrazol-4-yl]-3-oxopropanamide has a molecular weight of 328.35 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N,N-diethyl-3-[1-(2-fluorophenyl)pyrazol-4-yl]-3-oxopropanamide is sourced from PubChem (CID 48906977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).