4-[4-(2-aminophenyl)pyrazol-1-yl]-2-chlorobenzonitrile

C16H11ClN4 — CID 63338039

IUPAC4-[4-(2-aminophenyl)pyrazol-1-yl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(-n2cc(-c3ccccc3N)cn2)cc1Cl
InChIInChI=1S/C16H11ClN4/c17-15-7-13(6-5-11(15)8-18)21-10-12(9-20-21)14-3-1-2-4-16(14)19/h1-7,9-10H,19H2
InChIKeyDYPFPJRFZGNKBY-UHFFFAOYSA-N
MW294.75 g/mol
LogP3.65
Rot. Bonds2

About 4-[4-(2-aminophenyl)pyrazol-1-yl]-2-chlorobenzonitrile

4-[4-(2-aminophenyl)pyrazol-1-yl]-2-chlorobenzonitrile (PubChem CID 63338039) has the molecular formula C16H11ClN4 and a molecular weight of 294.75 g/mol. Its IUPAC name is 4-[4-(2-aminophenyl)pyrazol-1-yl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[4-(2-aminophenyl)pyrazol-1-yl]-2-chlorobenzonitrile
PubChem CID63338039
Molecular FormulaC16H11ClN4
Molecular Weight294.75 g/mol
Exact Mass294.07
IUPAC Name4-[4-(2-aminophenyl)pyrazol-1-yl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(-n2cc(-c3ccccc3N)cn2)cc1Cl
InChIInChI=1S/C16H11ClN4/c17-15-7-13(6-5-11(15)8-18)21-10-12(9-20-21)14-3-1-2-4-16(14)19/h1-7,9-10H,19H2
InChIKeyDYPFPJRFZGNKBY-UHFFFAOYSA-N
XLogP3.65
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminophenyl)pyrazol-1-yl]-2-chlorobenzonitrile?
The IUPAC name of 4-[4-(2-aminophenyl)pyrazol-1-yl]-2-chlorobenzonitrile (CID 63338039) is 4-[4-(2-aminophenyl)pyrazol-1-yl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[4-(2-aminophenyl)pyrazol-1-yl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[4-(2-aminophenyl)pyrazol-1-yl]-2-chlorobenzonitrile is N#Cc1ccc(-n2cc(-c3ccccc3N)cn2)cc1Cl.
What is the InChIKey of 4-[4-(2-aminophenyl)pyrazol-1-yl]-2-chlorobenzonitrile?
The InChIKey is DYPFPJRFZGNKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4/c17-15-7-13(6-5-11(15)8-18)21-10-12(9-20-21)14-3-1-2-4-16(14)19/h1-7,9-10H,19H2.
What are the key properties of 4-[4-(2-aminophenyl)pyrazol-1-yl]-2-chlorobenzonitrile?
4-[4-(2-aminophenyl)pyrazol-1-yl]-2-chlorobenzonitrile has a molecular weight of 294.75 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminophenyl)pyrazol-1-yl]-2-chlorobenzonitrile is sourced from PubChem (CID 63338039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).