5-(1,4-dihydroanthracen-9-yl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole

C24H19F3N4O2S — CID 57335948

IUPAC5-(1,4-dihydroanthracen-9-yl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole
SMILESNS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2c3c(cc4ccccc24)CC=CC3)cc1
InChIInChI=1S/C24H19F3N4O2S/c25-24(26,27)22-14-21(31(29-22)18-11-9-17(10-12-18)30-34(28,32)33)23-19-7-3-1-5-15(19)13-16-6-2-4-8-20(16)23/h1-5,7,9-14,30H,6,8H2,(H2,28,32,33)
InChIKeyAWOQXGKGGJATQE-UHFFFAOYSA-N
MW484.50 g/mol
LogP4.98
Rot. Bonds4

About 5-(1,4-dihydroanthracen-9-yl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole

5-(1,4-dihydroanthracen-9-yl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole (PubChem CID 57335948) has the molecular formula C24H19F3N4O2S and a molecular weight of 484.50 g/mol. Its IUPAC name is 5-(1,4-dihydroanthracen-9-yl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(1,4-dihydroanthracen-9-yl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole
PubChem CID57335948
Molecular FormulaC24H19F3N4O2S
Molecular Weight484.50 g/mol
Exact Mass484.12
IUPAC Name5-(1,4-dihydroanthracen-9-yl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole
SMILESNS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2c3c(cc4ccccc24)CC=CC3)cc1
InChIInChI=1S/C24H19F3N4O2S/c25-24(26,27)22-14-21(31(29-22)18-11-9-17(10-12-18)30-34(28,32)33)23-19-7-3-1-5-15(19)13-16-6-2-4-8-20(16)23/h1-5,7,9-14,30H,6,8H2,(H2,28,32,33)
InChIKeyAWOQXGKGGJATQE-UHFFFAOYSA-N
XLogP4.98
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dihydroanthracen-9-yl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(1,4-dihydroanthracen-9-yl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole (CID 57335948) is 5-(1,4-dihydroanthracen-9-yl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(1,4-dihydroanthracen-9-yl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(1,4-dihydroanthracen-9-yl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole is NS(=O)(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2c3c(cc4ccccc24)CC=CC3)cc1.
What is the InChIKey of 5-(1,4-dihydroanthracen-9-yl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is AWOQXGKGGJATQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O2S/c25-24(26,27)22-14-21(31(29-22)18-11-9-17(10-12-18)30-34(28,32)33)23-19-7-3-1-5-15(19)13-16-6-2-4-8-20(16)23/h1-5,7,9-14,30H,6,8H2,(H2,28,32,33).
What are the key properties of 5-(1,4-dihydroanthracen-9-yl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole?
5-(1,4-dihydroanthracen-9-yl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 484.50 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dihydroanthracen-9-yl)-1-[4-(sulfamoylamino)phenyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 57335948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).