N-diazo-3-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C17H12F3N5O2S — CID 10476470

IUPACN-diazo-3-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2cccc(S(=O)(=O)N=[N+]=[N-])c2)cc1
InChIInChI=1S/C17H12F3N5O2S/c1-11-5-7-12(8-6-11)15-10-16(17(18,19)20)22-25(15)13-3-2-4-14(9-13)28(26,27)24-23-21/h2-10H,1H3
InChIKeyARVCHLJQDPLDMT-UHFFFAOYSA-N
MW407.38 g/mol
LogP4.87
Rot. Bonds4

About N-diazo-3-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

N-diazo-3-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10476470) has the molecular formula C17H12F3N5O2S and a molecular weight of 407.38 g/mol. Its IUPAC name is N-diazo-3-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-diazo-3-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10476470
Molecular FormulaC17H12F3N5O2S
Molecular Weight407.38 g/mol
Exact Mass407.07
IUPAC NameN-diazo-3-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2cccc(S(=O)(=O)N=[N+]=[N-])c2)cc1
InChIInChI=1S/C17H12F3N5O2S/c1-11-5-7-12(8-6-11)15-10-16(17(18,19)20)22-25(15)13-3-2-4-14(9-13)28(26,27)24-23-21/h2-10H,1H3
InChIKeyARVCHLJQDPLDMT-UHFFFAOYSA-N
XLogP4.87
TPSA100.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.87
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 N-diazo-3-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of N-diazo-3-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10476470) is N-diazo-3-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for N-diazo-3-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for N-diazo-3-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2cccc(S(=O)(=O)N=[N+]=[N-])c2)cc1.
What is the InChIKey of N-diazo-3-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is ARVCHLJQDPLDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5O2S/c1-11-5-7-12(8-6-11)15-10-16(17(18,19)20)22-25(15)13-3-2-4-14(9-13)28(26,27)24-23-21/h2-10H,1H3.
What are the key properties of N-diazo-3-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
N-diazo-3-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 407.38 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-diazo-3-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10476470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).