1-(3-bromophenyl)-N-(1-carbamoylcyclohexyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C21H25BrN4O2 — CID 112845631

IUPAC1-(3-bromophenyl)-N-(1-carbamoylcyclohexyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESNC(=O)C1(NC(=O)c2nn(-c3cccc(Br)c3)c3c2CCCC3)CCCCC1
InChIInChI=1S/C21H25BrN4O2/c22-14-7-6-8-15(13-14)26-17-10-3-2-9-16(17)18(25-26)19(27)24-21(20(23)28)11-4-1-5-12-21/h6-8,13H,1-5,9-12H2,(H2,23,28)(H,24,27)
InChIKeyHTOGLCKMFHMHQK-UHFFFAOYSA-N
MW445.36 g/mol
LogP3.43
Rot. Bonds4

About 1-(3-bromophenyl)-N-(1-carbamoylcyclohexyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

1-(3-bromophenyl)-N-(1-carbamoylcyclohexyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 112845631) has the molecular formula C21H25BrN4O2 and a molecular weight of 445.36 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-(1-carbamoylcyclohexyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-(1-carbamoylcyclohexyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID112845631
Molecular FormulaC21H25BrN4O2
Molecular Weight445.36 g/mol
Exact Mass444.12
IUPAC Name1-(3-bromophenyl)-N-(1-carbamoylcyclohexyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESNC(=O)C1(NC(=O)c2nn(-c3cccc(Br)c3)c3c2CCCC3)CCCCC1
InChIInChI=1S/C21H25BrN4O2/c22-14-7-6-8-15(13-14)26-17-10-3-2-9-16(17)18(25-26)19(27)24-21(20(23)28)11-4-1-5-12-21/h6-8,13H,1-5,9-12H2,(H2,23,28)(H,24,27)
InChIKeyHTOGLCKMFHMHQK-UHFFFAOYSA-N
XLogP3.43
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-1-(3-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide;hydrochloride
CID 119384062
N-(2-amino-2-methylpropyl)-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119630738
N-(3-aminopropyl)-1-(3-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119409052
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-[2-(methylamino)ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 119504417
1-(3-bromophenyl)-N-(1H-pyrazol-5-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 52783747
1-(3-bromophenyl)-N-(2-methylsulfonylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 71889495
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-[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-(2-oxoazepan-1-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55790886
1-(3-bromophenyl)-N-(oxan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 56559244

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-(1-carbamoylcyclohexyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-(1-carbamoylcyclohexyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 112845631) is 1-(3-bromophenyl)-N-(1-carbamoylcyclohexyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-(1-carbamoylcyclohexyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-(1-carbamoylcyclohexyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is NC(=O)C1(NC(=O)c2nn(-c3cccc(Br)c3)c3c2CCCC3)CCCCC1.
What is the InChIKey of 1-(3-bromophenyl)-N-(1-carbamoylcyclohexyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is HTOGLCKMFHMHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O2/c22-14-7-6-8-15(13-14)26-17-10-3-2-9-16(17)18(25-26)19(27)24-21(20(23)28)11-4-1-5-12-21/h6-8,13H,1-5,9-12H2,(H2,23,28)(H,24,27).
What are the key properties of 1-(3-bromophenyl)-N-(1-carbamoylcyclohexyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-(3-bromophenyl)-N-(1-carbamoylcyclohexyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 445.36 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-(1-carbamoylcyclohexyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 112845631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).