5-anthracen-2-yl-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole

C24H17F3N4O2S — CID 70688477

IUPAC5-anthracen-2-yl-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole
SMILESNS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3cc4ccccc4cc3c2)cc1
InChIInChI=1S/C24H17F3N4O2S/c25-24(26,27)23-14-22(31(29-23)21-9-7-20(8-10-21)30-34(28,32)33)18-6-5-17-11-15-3-1-2-4-16(15)12-19(17)13-18/h1-14,30H,(H2,28,32,33)
InChIKeyMWYUCSSFQAEGLX-UHFFFAOYSA-N
MW482.49 g/mol
LogP5.48
Rot. Bonds4

About 5-anthracen-2-yl-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole

5-anthracen-2-yl-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole (PubChem CID 70688477) has the molecular formula C24H17F3N4O2S and a molecular weight of 482.49 g/mol. Its IUPAC name is 5-anthracen-2-yl-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-anthracen-2-yl-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole
PubChem CID70688477
Molecular FormulaC24H17F3N4O2S
Molecular Weight482.49 g/mol
Exact Mass482.10
IUPAC Name5-anthracen-2-yl-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole
SMILESNS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3cc4ccccc4cc3c2)cc1
InChIInChI=1S/C24H17F3N4O2S/c25-24(26,27)23-14-22(31(29-23)21-9-7-20(8-10-21)30-34(28,32)33)18-6-5-17-11-15-3-1-2-4-16(15)12-19(17)13-18/h1-14,30H,(H2,28,32,33)
InChIKeyMWYUCSSFQAEGLX-UHFFFAOYSA-N
XLogP5.48
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-anthracen-2-yl-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-anthracen-2-yl-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole (CID 70688477) is 5-anthracen-2-yl-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-anthracen-2-yl-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-anthracen-2-yl-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole is NS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3cc4ccccc4cc3c2)cc1.
What is the InChIKey of 5-anthracen-2-yl-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is MWYUCSSFQAEGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O2S/c25-24(26,27)23-14-22(31(29-23)21-9-7-20(8-10-21)30-34(28,32)33)18-6-5-17-11-15-3-1-2-4-16(15)12-19(17)13-18/h1-14,30H,(H2,28,32,33).
What are the key properties of 5-anthracen-2-yl-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole?
5-anthracen-2-yl-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 482.49 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anthracen-2-yl-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 70688477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).