1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile

C18H13FN4O — CID 19886093

IUPAC1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1cc(-c2ccc(NCC=O)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H13FN4O/c19-14-3-7-17(8-4-14)23-18(11-16(12-20)22-23)13-1-5-15(6-2-13)21-9-10-24/h1-8,10-11,21H,9H2
InChIKeyICYAZXZMPHTVIL-UHFFFAOYSA-N
MW320.33 g/mol
LogP3.16
Rot. Bonds5

About 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile

1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile (PubChem CID 19886093) has the molecular formula C18H13FN4O and a molecular weight of 320.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile
PubChem CID19886093
Molecular FormulaC18H13FN4O
Molecular Weight320.33 g/mol
Exact Mass320.11
IUPAC Name1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile
SMILESN#Cc1cc(-c2ccc(NCC=O)cc2)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C18H13FN4O/c19-14-3-7-17(8-4-14)23-18(11-16(12-20)22-23)13-1-5-15(6-2-13)21-9-10-24/h1-8,10-11,21H,9H2
InChIKeyICYAZXZMPHTVIL-UHFFFAOYSA-N
XLogP3.16
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile (CID 19886093) is 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile is N#Cc1cc(-c2ccc(NCC=O)cc2)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile?
The InChIKey is ICYAZXZMPHTVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O/c19-14-3-7-17(8-4-14)23-18(11-16(12-20)22-23)13-1-5-15(6-2-13)21-9-10-24/h1-8,10-11,21H,9H2.
What are the key properties of 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile?
1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile has a molecular weight of 320.33 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[4-(2-oxoethylamino)phenyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 19886093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).