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

C19H25BrN4O — CID 78886335

IUPAC1-(3-bromophenyl)-N-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN(C)CCCNC(=O)c1nn(-c2cccc(Br)c2)c2c1CCCC2
InChIInChI=1S/C19H25BrN4O/c1-23(2)12-6-11-21-19(25)18-16-9-3-4-10-17(16)24(22-18)15-8-5-7-14(20)13-15/h5,7-8,13H,3-4,6,9-12H2,1-2H3,(H,21,25)
InChIKeyYZAKNXSGCJIRBT-UHFFFAOYSA-N
MW405.34 g/mol
LogP3.20
Rot. Bonds6

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

1-(3-bromophenyl)-N-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 78886335) has the molecular formula C19H25BrN4O and a molecular weight of 405.34 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID78886335
Molecular FormulaC19H25BrN4O
Molecular Weight405.34 g/mol
Exact Mass404.12
IUPAC Name1-(3-bromophenyl)-N-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN(C)CCCNC(=O)c1nn(-c2cccc(Br)c2)c2c1CCCC2
InChIInChI=1S/C19H25BrN4O/c1-23(2)12-6-11-21-19(25)18-16-9-3-4-10-17(16)24(22-18)15-8-5-7-14(20)13-15/h5,7-8,13H,3-4,6,9-12H2,1-2H3,(H,21,25)
InChIKeyYZAKNXSGCJIRBT-UHFFFAOYSA-N
XLogP3.20
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119409052
N-(2-aminoethyl)-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;hydrochloride
CID 119384062
N-[3-(dimethylamino)propyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110389156
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119504417
1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 71889495
1-(3-bromophenyl)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55852096
1-(3-bromophenyl)-N-[2-(2-oxoazepan-1-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55790886
N-(2-amino-2-methylpropyl)-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119630738
1-(3-bromophenyl)-N-[2-(methylamino)propyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 120831720
ethyl 4-[[1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]piperidine-1-carboxylate
CID 55789318
N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 120508126
1-(3-bromophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 47047806

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 78886335) is 1-(3-bromophenyl)-N-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is CN(C)CCCNC(=O)c1nn(-c2cccc(Br)c2)c2c1CCCC2.
What is the InChIKey of 1-(3-bromophenyl)-N-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is YZAKNXSGCJIRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O/c1-23(2)12-6-11-21-19(25)18-16-9-3-4-10-17(16)24(22-18)15-8-5-7-14(20)13-15/h5,7-8,13H,3-4,6,9-12H2,1-2H3,(H,21,25).
What are the key properties of 1-(3-bromophenyl)-N-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-(3-bromophenyl)-N-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 405.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 78886335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).