N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C25H27BrN4O2 — CID 55791755

IUPACN-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCN(Cc1cccc(NC(=O)c2nn(-c3cccc(Br)c3)c3c2CCCC3)c1)C(C)=O
InChIInChI=1S/C25H27BrN4O2/c1-3-29(17(2)31)16-18-8-6-10-20(14-18)27-25(32)24-22-12-4-5-13-23(22)30(28-24)21-11-7-9-19(26)15-21/h6-11,14-15H,3-5,12-13,16H2,1-2H3,(H,27,32)
InChIKeyDJTYBXHUQQCVEC-UHFFFAOYSA-N
MW495.42 g/mol
LogP5.13
Rot. Bonds6

About N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 55791755) has the molecular formula C25H27BrN4O2 and a molecular weight of 495.42 g/mol. Its IUPAC name is N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID55791755
Molecular FormulaC25H27BrN4O2
Molecular Weight495.42 g/mol
Exact Mass494.13
IUPAC NameN-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCN(Cc1cccc(NC(=O)c2nn(-c3cccc(Br)c3)c3c2CCCC3)c1)C(C)=O
InChIInChI=1S/C25H27BrN4O2/c1-3-29(17(2)31)16-18-8-6-10-20(14-18)27-25(32)24-22-12-4-5-13-23(22)30(28-24)21-11-7-9-19(26)15-21/h6-11,14-15H,3-5,12-13,16H2,1-2H3,(H,27,32)
InChIKeyDJTYBXHUQQCVEC-UHFFFAOYSA-N
XLogP5.13
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.42
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 71889495
N-(3-bromophenyl)-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16581187
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 55687554
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1-(2-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 39466398
1-(3-bromophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 47047806
1-(3-bromophenyl)-N-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 78886335
1-(3-bromophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 75415386
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119504417
N-(2-aminoethyl)-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;hydrochloride
CID 119384062
1-(3-bromophenyl)-N-(1H-pyrazol-5-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 52783747
1-(3-bromophenyl)-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55852096
N-(2-amino-2-methylpropyl)-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119630738

Frequently Asked Questions

What is the IUPAC name of N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 55791755) is N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is CCN(Cc1cccc(NC(=O)c2nn(-c3cccc(Br)c3)c3c2CCCC3)c1)C(C)=O.
What is the InChIKey of N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is DJTYBXHUQQCVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O2/c1-3-29(17(2)31)16-18-8-6-10-20(14-18)27-25(32)24-22-12-4-5-13-23(22)30(28-24)21-11-7-9-19(26)15-21/h6-11,14-15H,3-5,12-13,16H2,1-2H3,(H,27,32).
What are the key properties of N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 495.42 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 55791755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).