1-(4-fluorophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C21H24FN5OS — CID 16581221

IUPAC1-(4-fluorophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCCCCc1nnc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)s1
InChIInChI=1S/C21H24FN5OS/c1-2-3-4-9-18-24-25-21(29-18)23-20(28)19-16-7-5-6-8-17(16)27(26-19)15-12-10-14(22)11-13-15/h10-13H,2-9H2,1H3,(H,23,25,28)
InChIKeyXPJNBTRUGROPPR-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.73
Rot. Bonds7

About 1-(4-fluorophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide

1-(4-fluorophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 16581221) has the molecular formula C21H24FN5OS and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID16581221
Molecular FormulaC21H24FN5OS
Molecular Weight413.52 g/mol
Exact Mass413.17
IUPAC Name1-(4-fluorophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCCCCc1nnc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)s1
InChIInChI=1S/C21H24FN5OS/c1-2-3-4-9-18-24-25-21(29-18)23-20(28)19-16-7-5-6-8-17(16)27(26-19)15-12-10-14(22)11-13-15/h10-13H,2-9H2,1H3,(H,23,25,28)
InChIKeyXPJNBTRUGROPPR-UHFFFAOYSA-N
XLogP4.73
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 30342326
1-(4-fluorophenyl)-5-methyl-N-(5-pentyl-1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
CID 55597205
1-(4-fluorophenyl)-N-[4-(propylcarbamoyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55893431
N-(2,6-dimethylphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 17442022
1-(4-fluorophenyl)-N-pentan-3-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 17499040
1-(4-fluorophenyl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24605170
N-(5-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26017080
1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 47017376
N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 18224743
N-tert-butyl-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 134036515
1-(4-fluorophenyl)-N-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55492659
1-(4-fluorophenyl)-N-[4-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 17423592

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 16581221) is 1-(4-fluorophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide is CCCCCc1nnc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)s1.
What is the InChIKey of 1-(4-fluorophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is XPJNBTRUGROPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5OS/c1-2-3-4-9-18-24-25-21(29-18)23-20(28)19-16-7-5-6-8-17(16)27(26-19)15-12-10-14(22)11-13-15/h10-13H,2-9H2,1H3,(H,23,25,28).
What are the key properties of 1-(4-fluorophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-(4-fluorophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 16581221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).