4-[5-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrazol-3-yl]benzonitrile

C24H18FN3O2 — CID 45272038

IUPAC4-[5-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrazol-3-yl]benzonitrile
SMILESCOc1ccc(-c2cc(-c3ccc(C#N)cc3)nn2-c2ccccc2F)cc1OC
InChIInChI=1S/C24H18FN3O2/c1-29-23-12-11-18(13-24(23)30-2)22-14-20(17-9-7-16(15-26)8-10-17)27-28(22)21-6-4-3-5-19(21)25/h3-14H,1-2H3
InChIKeyIEJVKOBCLUATSC-UHFFFAOYSA-N
MW399.43 g/mol
LogP5.23
Rot. Bonds5

About 4-[5-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrazol-3-yl]benzonitrile

4-[5-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrazol-3-yl]benzonitrile (PubChem CID 45272038) has the molecular formula C24H18FN3O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-[5-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrazol-3-yl]benzonitrile
PubChem CID45272038
Molecular FormulaC24H18FN3O2
Molecular Weight399.43 g/mol
Exact Mass399.14
IUPAC Name4-[5-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrazol-3-yl]benzonitrile
SMILESCOc1ccc(-c2cc(-c3ccc(C#N)cc3)nn2-c2ccccc2F)cc1OC
InChIInChI=1S/C24H18FN3O2/c1-29-23-12-11-18(13-24(23)30-2)22-14-20(17-9-7-16(15-26)8-10-17)27-28(22)21-6-4-3-5-19(21)25/h3-14H,1-2H3
InChIKeyIEJVKOBCLUATSC-UHFFFAOYSA-N
XLogP5.23
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.43
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrazol-3-yl]benzonitrile (CID 45272038) is 4-[5-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrazol-3-yl]benzonitrile is COc1ccc(-c2cc(-c3ccc(C#N)cc3)nn2-c2ccccc2F)cc1OC.
What is the InChIKey of 4-[5-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrazol-3-yl]benzonitrile?
The InChIKey is IEJVKOBCLUATSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O2/c1-29-23-12-11-18(13-24(23)30-2)22-14-20(17-9-7-16(15-26)8-10-17)27-28(22)21-6-4-3-5-19(21)25/h3-14H,1-2H3.
What are the key properties of 4-[5-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrazol-3-yl]benzonitrile?
4-[5-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrazol-3-yl]benzonitrile has a molecular weight of 399.43 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 45272038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).