4-[5-[4-(3-azidopropyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C19H17F3N6O2S — CID 10433887

IUPAC4-[5-[4-(3-azidopropyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILES[N-]=[N+]=NCCCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H17F3N6O2S/c20-19(21,22)18-12-17(14-5-3-13(4-6-14)2-1-11-25-27-23)28(26-18)15-7-9-16(10-8-15)31(24,29)30/h3-10,12H,1-2,11H2,(H2,24,29,30)
InChIKeyPHQSHZKOEWESCM-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.45
Rot. Bonds7

About 4-[5-[4-(3-azidopropyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-[4-(3-azidopropyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10433887) has the molecular formula C19H17F3N6O2S and a molecular weight of 450.45 g/mol. Its IUPAC name is 4-[5-[4-(3-azidopropyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[4-(3-azidopropyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10433887
Molecular FormulaC19H17F3N6O2S
Molecular Weight450.45 g/mol
Exact Mass450.11
IUPAC Name4-[5-[4-(3-azidopropyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILES[N-]=[N+]=NCCCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H17F3N6O2S/c20-19(21,22)18-12-17(14-5-3-13(4-6-14)2-1-11-25-27-23)28(26-18)15-7-9-16(10-8-15)31(24,29)30/h3-10,12H,1-2,11H2,(H2,24,29,30)
InChIKeyPHQSHZKOEWESCM-UHFFFAOYSA-N
XLogP4.45
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[5-[4-(3-azidopropyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[4-(3-azidopropyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10433887) is 4-[5-[4-(3-azidopropyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[4-(3-azidopropyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[4-(3-azidopropyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is [N-]=[N+]=NCCCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-[4-(3-azidopropyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is PHQSHZKOEWESCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2S/c20-19(21,22)18-12-17(14-5-3-13(4-6-14)2-1-11-25-27-23)28(26-18)15-7-9-16(10-8-15)31(24,29)30/h3-10,12H,1-2,11H2,(H2,24,29,30).
What are the key properties of 4-[5-[4-(3-azidopropyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-[4-(3-azidopropyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 450.45 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(3-azidopropyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10433887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).