2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile

C18H17FN4O2 — CID 48906927

IUPAC2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile
SMILESN#CC(C(=O)c1cnn(-c2ccccc2F)c1)C(=O)N1CCCCC1
InChIInChI=1S/C18H17FN4O2/c19-15-6-2-3-7-16(15)23-12-13(11-21-23)17(24)14(10-20)18(25)22-8-4-1-5-9-22/h2-3,6-7,11-12,14H,1,4-5,8-9H2
InChIKeyQDFVSWAHJXJPPK-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.35
Rot. Bonds4

About 2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile

2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile (PubChem CID 48906927) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile
PubChem CID48906927
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile
SMILESN#CC(C(=O)c1cnn(-c2ccccc2F)c1)C(=O)N1CCCCC1
InChIInChI=1S/C18H17FN4O2/c19-15-6-2-3-7-16(15)23-12-13(11-21-23)17(24)14(10-20)18(25)22-8-4-1-5-9-22/h2-3,6-7,11-12,14H,1,4-5,8-9H2
InChIKeyQDFVSWAHJXJPPK-UHFFFAOYSA-N
XLogP2.35
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.35
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-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carbonyl]piperidine
CID 882738
N-(1-cyclohexylpiperidin-4-yl)-1-(2,4-difluorophenyl)pyrazole-4-carboxamide
CID 162648130
1-Cyclopropyl-6-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxamide
CID 24819289
US10617680, Example 318
CID 135355558
US10617680, Example 273
CID 135355587
tert-butyl 4-[1-(3-fluorophenyl)-4-(piperidine-1-carbonyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 16023949
1-cyclopropyl-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-oxo-3-piperidinecarboxamide
CID 24790348
US10280149, Example 124
CID 121479053
US10617680, Example 256
CID 135355258
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-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile?
The IUPAC name of 2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile (CID 48906927) is 2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile.
What is the SMILES notation for 2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile?
The canonical SMILES for 2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile is N#CC(C(=O)c1cnn(-c2ccccc2F)c1)C(=O)N1CCCCC1.
What is the InChIKey of 2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile?
The InChIKey is QDFVSWAHJXJPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2/c19-15-6-2-3-7-16(15)23-12-13(11-21-23)17(24)14(10-20)18(25)22-8-4-1-5-9-22/h2-3,6-7,11-12,14H,1,4-5,8-9H2.
What are the key properties of 2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile?
2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile has a molecular weight of 340.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile is sourced from PubChem (CID 48906927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).