1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole

C13H15N5 — CID 22244617

IUPAC1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(-c2ccc(CCN=[N+]=[N-])cc2)n1
InChIInChI=1S/C13H15N5/c1-10-9-11(2)18(16-10)13-5-3-12(4-6-13)7-8-15-17-14/h3-6,9H,7-8H2,1-2H3
InChIKeyUCJZXIOHZXMQBO-UHFFFAOYSA-N
MW241.30 g/mol
LogP3.34
Rot. Bonds4

About 1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole

1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole (PubChem CID 22244617) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is 1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole
PubChem CID22244617
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC Name1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(-c2ccc(CCN=[N+]=[N-])cc2)n1
InChIInChI=1S/C13H15N5/c1-10-9-11(2)18(16-10)13-5-3-12(4-6-13)7-8-15-17-14/h3-6,9H,7-8H2,1-2H3
InChIKeyUCJZXIOHZXMQBO-UHFFFAOYSA-N
XLogP3.34
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole (CID 22244617) is 1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole is Cc1cc(C)n(-c2ccc(CCN=[N+]=[N-])cc2)n1.
What is the InChIKey of 1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole?
The InChIKey is UCJZXIOHZXMQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c1-10-9-11(2)18(16-10)13-5-3-12(4-6-13)7-8-15-17-14/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole?
1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole has a molecular weight of 241.30 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 22244617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).