N-(2-bromo-4-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C21H19BrFN3O — CID 16581206

IUPACN-(2-bromo-4-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c(Br)c1
InChIInChI=1S/C21H19BrFN3O/c1-13-6-11-18(17(22)12-13)24-21(27)20-16-4-2-3-5-19(16)26(25-20)15-9-7-14(23)8-10-15/h6-12H,2-5H2,1H3,(H,24,27)
InChIKeyJIRGBXNKXYKUFW-UHFFFAOYSA-N
MW428.31 g/mol
LogP5.21
Rot. Bonds3

About N-(2-bromo-4-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

N-(2-bromo-4-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 16581206) has the molecular formula C21H19BrFN3O and a molecular weight of 428.31 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID16581206
Molecular FormulaC21H19BrFN3O
Molecular Weight428.31 g/mol
Exact Mass427.07
IUPAC NameN-(2-bromo-4-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c(Br)c1
InChIInChI=1S/C21H19BrFN3O/c1-13-6-11-18(17(22)12-13)24-21(27)20-16-4-2-3-5-19(16)26(25-20)15-9-7-14(23)8-10-15/h6-12H,2-5H2,1H3,(H,24,27)
InChIKeyJIRGBXNKXYKUFW-UHFFFAOYSA-N
XLogP5.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.31
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-2-methylphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 24595456
N-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 24608440
N-(5-fluoro-2-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26017080
1-(4-fluorophenyl)-N-[2-(2-methoxyethoxy)-4-methylphenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 47063298
N-(4-fluoro-2-methylphenyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 24586962
N-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24593066
N-(3-bromophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16581187
1-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 42492084
N-(2-chlorophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16590366
1-(4-fluorophenyl)-N-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24592437
N-(2,6-dimethylphenyl)-1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 17442022
N-(5-amino-2-methylphenyl)-1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 120568710

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 16581206) is N-(2-bromo-4-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is Cc1ccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is JIRGBXNKXYKUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN3O/c1-13-6-11-18(17(22)12-13)24-21(27)20-16-4-2-3-5-19(16)26(25-20)15-9-7-14(23)8-10-15/h6-12H,2-5H2,1H3,(H,24,27).
What are the key properties of N-(2-bromo-4-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-(2-bromo-4-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 428.31 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 16581206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).