3-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]benzonitrile

C16H11FN4 — CID 43543000

IUPAC3-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2nc(-c3ccc(F)cc3)cc2N)c1
InChIInChI=1S/C16H11FN4/c17-13-6-4-12(5-7-13)15-9-16(19)21(20-15)14-3-1-2-11(8-14)10-18/h1-9H,19H2
InChIKeyJXXLWANWASZYHL-UHFFFAOYSA-N
MW278.29 g/mol
LogP3.13
Rot. Bonds2

About 3-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]benzonitrile

3-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]benzonitrile (PubChem CID 43543000) has the molecular formula C16H11FN4 and a molecular weight of 278.29 g/mol. Its IUPAC name is 3-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]benzonitrile
PubChem CID43543000
Molecular FormulaC16H11FN4
Molecular Weight278.29 g/mol
Exact Mass278.10
IUPAC Name3-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2nc(-c3ccc(F)cc3)cc2N)c1
InChIInChI=1S/C16H11FN4/c17-13-6-4-12(5-7-13)15-9-16(19)21(20-15)14-3-1-2-11(8-14)10-18/h1-9H,19H2
InChIKeyJXXLWANWASZYHL-UHFFFAOYSA-N
XLogP3.13
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]benzonitrile (CID 43543000) is 3-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]benzonitrile is N#Cc1cccc(-n2nc(-c3ccc(F)cc3)cc2N)c1.
What is the InChIKey of 3-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]benzonitrile?
The InChIKey is JXXLWANWASZYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4/c17-13-6-4-12(5-7-13)15-9-16(19)21(20-15)14-3-1-2-11(8-14)10-18/h1-9H,19H2.
What are the key properties of 3-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]benzonitrile?
3-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]benzonitrile has a molecular weight of 278.29 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-3-(4-fluorophenyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 43543000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).