1-(3-bromophenyl)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

C22H24BrN5O — CID 55852096

IUPAC1-(3-bromophenyl)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2nn(-c3cccc(Br)c3)c3c2CCCC3)cn1
InChIInChI=1S/C22H24BrN5O/c1-27(2)20-11-10-15(13-24-20)14-25-22(29)21-18-8-3-4-9-19(18)28(26-21)17-7-5-6-16(23)12-17/h5-7,10-13H,3-4,8-9,14H2,1-2H3,(H,25,29)
InChIKeyJXNKRNSBWNXHBK-UHFFFAOYSA-N
MW454.37 g/mol
LogP3.90
Rot. Bonds5

About 1-(3-bromophenyl)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

1-(3-bromophenyl)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 55852096) has the molecular formula C22H24BrN5O and a molecular weight of 454.37 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID55852096
Molecular FormulaC22H24BrN5O
Molecular Weight454.37 g/mol
Exact Mass453.12
IUPAC Name1-(3-bromophenyl)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)c2nn(-c3cccc(Br)c3)c3c2CCCC3)cn1
InChIInChI=1S/C22H24BrN5O/c1-27(2)20-11-10-15(13-24-20)14-25-22(29)21-18-8-3-4-9-19(18)28(26-21)17-7-5-6-16(23)12-17/h5-7,10-13H,3-4,8-9,14H2,1-2H3,(H,25,29)
InChIKeyJXNKRNSBWNXHBK-UHFFFAOYSA-N
XLogP3.90
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 55852096) is 1-(3-bromophenyl)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is CN(C)c1ccc(CNC(=O)c2nn(-c3cccc(Br)c3)c3c2CCCC3)cn1.
What is the InChIKey of 1-(3-bromophenyl)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is JXNKRNSBWNXHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O/c1-27(2)20-11-10-15(13-24-20)14-25-22(29)21-18-8-3-4-9-19(18)28(26-21)17-7-5-6-16(23)12-17/h5-7,10-13H,3-4,8-9,14H2,1-2H3,(H,25,29).
What are the key properties of 1-(3-bromophenyl)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-(3-bromophenyl)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 454.37 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 55852096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).