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

C21H24FN5OS — CID 16618888

IUPAC1-(4-fluorophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)s1
InChIInChI=1S/C21H24FN5OS/c1-3-13(4-2)20-24-25-21(29-20)23-19(28)18-16-7-5-6-8-17(16)27(26-18)15-11-9-14(22)10-12-15/h9-13H,3-8H2,1-2H3,(H,23,25,28)
InChIKeyHOLDQAYANWCARE-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.90
Rot. Bonds6

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

1-(4-fluorophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 16618888) has the molecular formula C21H24FN5OS and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID16618888
Molecular FormulaC21H24FN5OS
Molecular Weight413.52 g/mol
Exact Mass413.17
IUPAC Name1-(4-fluorophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCC(CC)c1nnc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)s1
InChIInChI=1S/C21H24FN5OS/c1-3-13(4-2)20-24-25-21(29-20)23-19(28)18-16-7-5-6-8-17(16)27(26-18)15-11-9-14(22)10-12-15/h9-13H,3-8H2,1-2H3,(H,23,25,28)
InChIKeyHOLDQAYANWCARE-UHFFFAOYSA-N
XLogP4.90
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 16618888) is 1-(4-fluorophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide is CCC(CC)c1nnc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)s1.
What is the InChIKey of 1-(4-fluorophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is HOLDQAYANWCARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5OS/c1-3-13(4-2)20-24-25-21(29-20)23-19(28)18-16-7-5-6-8-17(16)27(26-18)15-11-9-14(22)10-12-15/h9-13H,3-8H2,1-2H3,(H,23,25,28).
What are the key properties of 1-(4-fluorophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-(4-fluorophenyl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 4.90, 6 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-pentan-3-yl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 16618888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).