1-(4-fluorophenyl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

C23H21FN6O — CID 52668699

IUPAC1-(4-fluorophenyl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCc1nc(-c2cccc(NC(=O)c3nn(-c4ccc(F)cc4)c4c3CCCC4)c2)n[nH]1
InChIInChI=1S/C23H21FN6O/c1-14-25-22(28-27-14)15-5-4-6-17(13-15)26-23(31)21-19-7-2-3-8-20(19)30(29-21)18-11-9-16(24)10-12-18/h4-6,9-13H,2-3,7-8H2,1H3,(H,26,31)(H,25,27,28)
InChIKeyYLXYNLKYYJGGHG-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.24
Rot. Bonds4

About 1-(4-fluorophenyl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

1-(4-fluorophenyl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 52668699) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID52668699
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name1-(4-fluorophenyl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCc1nc(-c2cccc(NC(=O)c3nn(-c4ccc(F)cc4)c4c3CCCC4)c2)n[nH]1
InChIInChI=1S/C23H21FN6O/c1-14-25-22(28-27-14)15-5-4-6-17(13-15)26-23(31)21-19-7-2-3-8-20(19)30(29-21)18-11-9-16(24)10-12-18/h4-6,9-13H,2-3,7-8H2,1H3,(H,26,31)(H,25,27,28)
InChIKeyYLXYNLKYYJGGHG-UHFFFAOYSA-N
XLogP4.24
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetamidophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 18224743
N-(3-fluorophenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25400778
1-(4-fluorophenyl)-N-[3-(methylcarbamoyl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16618962
1-(4-fluorophenyl)-N-(5-methyl-1H-1,2,4-triazol-3-yl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 166192581
N-(3-bromophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16581187
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 55826182
N-(5-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26017080
N-[3-[ethyl(methyl)amino]phenyl]-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 71881123
N-(2,6-dimethylphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 17442022
N-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16591333
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-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 52668699) is 1-(4-fluorophenyl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is Cc1nc(-c2cccc(NC(=O)c3nn(-c4ccc(F)cc4)c4c3CCCC4)c2)n[nH]1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is YLXYNLKYYJGGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-14-25-22(28-27-14)15-5-4-6-17(13-15)26-23(31)21-19-7-2-3-8-20(19)30(29-21)18-11-9-16(24)10-12-18/h4-6,9-13H,2-3,7-8H2,1H3,(H,26,31)(H,25,27,28).
What are the key properties of 1-(4-fluorophenyl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-(4-fluorophenyl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 52668699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).