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

C21H20FN3OS — CID 55492659

IUPAC1-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCSc1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1
InChIInChI=1S/C21H20FN3OS/c1-27-17-12-8-15(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)
InChIKeyFJHUYVNRYWBZLJ-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.86
Rot. Bonds4

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

1-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 55492659) has the molecular formula C21H20FN3OS and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID55492659
Molecular FormulaC21H20FN3OS
Molecular Weight381.48 g/mol
Exact Mass381.13
IUPAC Name1-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCSc1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1
InChIInChI=1S/C21H20FN3OS/c1-27-17-12-8-15(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)
InChIKeyFJHUYVNRYWBZLJ-UHFFFAOYSA-N
XLogP4.86
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

S-[4-[[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56529492
1-(4-fluorophenyl)-N-[4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 17423592
N-[4-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 41191360
1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16618890
1-(4-fluorophenyl)-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 60549335
1-(4-fluorophenyl)-N-[4-(propylcarbamoyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55893431
N-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16591333
N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 18224743
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 30859959
1-(4-fluorophenyl)-N-[3-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16618962
N-(3-fluorophenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25400778
N-(5-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26017080

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 55492659) is 1-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is CSc1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is FJHUYVNRYWBZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3OS/c1-27-17-12-8-15(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-methylsulfanylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 55492659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).