4-[4-(azidomethyl)pyrazol-1-yl]benzonitrile

C11H8N6 — CID 86088011

IUPAC4-[4-(azidomethyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cc(CN=[N+]=[N-])cn2)cc1
InChIInChI=1S/C11H8N6/c12-5-9-1-3-11(4-2-9)17-8-10(7-15-17)6-14-16-13/h1-4,7-8H,6H2
InChIKeyMPJRDWSHCYDZOR-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.55
Rot. Bonds3

About 4-[4-(azidomethyl)pyrazol-1-yl]benzonitrile

4-[4-(azidomethyl)pyrazol-1-yl]benzonitrile (PubChem CID 86088011) has the molecular formula C11H8N6 and a molecular weight of 224.23 g/mol. Its IUPAC name is 4-[4-(azidomethyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(azidomethyl)pyrazol-1-yl]benzonitrile
PubChem CID86088011
Molecular FormulaC11H8N6
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Name4-[4-(azidomethyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cc(CN=[N+]=[N-])cn2)cc1
InChIInChI=1S/C11H8N6/c12-5-9-1-3-11(4-2-9)17-8-10(7-15-17)6-14-16-13/h1-4,7-8H,6H2
InChIKeyMPJRDWSHCYDZOR-UHFFFAOYSA-N
XLogP2.55
TPSA90.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(azidomethyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-(azidomethyl)pyrazol-1-yl]benzonitrile (CID 86088011) is 4-[4-(azidomethyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(azidomethyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(azidomethyl)pyrazol-1-yl]benzonitrile is N#Cc1ccc(-n2cc(CN=[N+]=[N-])cn2)cc1.
What is the InChIKey of 4-[4-(azidomethyl)pyrazol-1-yl]benzonitrile?
The InChIKey is MPJRDWSHCYDZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6/c12-5-9-1-3-11(4-2-9)17-8-10(7-15-17)6-14-16-13/h1-4,7-8H,6H2.
What are the key properties of 4-[4-(azidomethyl)pyrazol-1-yl]benzonitrile?
4-[4-(azidomethyl)pyrazol-1-yl]benzonitrile has a molecular weight of 224.23 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azidomethyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 86088011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).