1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C21H20FN3O3S — CID 16618890

IUPAC1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1
InChIInChI=1S/C21H20FN3O3S/c1-29(27,28)17-12-8-15(9-13-17)23-21(26)20-18-4-2-3-5-19(18)25(24-20)16-10-6-14(22)7-11-16/h6-13H,2-5H2,1H3,(H,23,26)
InChIKeyWSEBSVGABQQIKX-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.55
Rot. Bonds4

About 1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 16618890) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID16618890
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCS(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1
InChIInChI=1S/C21H20FN3O3S/c1-29(27,28)17-12-8-15(9-13-17)23-21(26)20-18-4-2-3-5-19(18)25(24-20)16-10-6-14(22)7-11-16/h6-13H,2-5H2,1H3,(H,23,26)
InChIKeyWSEBSVGABQQIKX-UHFFFAOYSA-N
XLogP3.55
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 16618890) is 1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is CS(=O)(=O)c1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is WSEBSVGABQQIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-29(27,28)17-12-8-15(9-13-17)23-21(26)20-18-4-2-3-5-19(18)25(24-20)16-10-6-14(22)7-11-16/h6-13H,2-5H2,1H3,(H,23,26).
What are the key properties of 1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 16618890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).