(1-benzyl-7-bromoindazol-3-yl)-cyclohexylmethanone

C21H21BrN2O — CID 11406830

IUPAC(1-benzyl-7-bromoindazol-3-yl)-cyclohexylmethanone
SMILESO=C(c1nn(Cc2ccccc2)c2c(Br)cccc12)C1CCCCC1
InChIInChI=1S/C21H21BrN2O/c22-18-13-7-12-17-19(21(25)16-10-5-2-6-11-16)23-24(20(17)18)14-15-8-3-1-4-9-15/h1,3-4,7-9,12-13,16H,2,5-6,10-11,14H2
InChIKeyZYXNGIQLSARAOZ-UHFFFAOYSA-N
MW397.32 g/mol
LogP5.61
Rot. Bonds4

About (1-benzyl-7-bromoindazol-3-yl)-cyclohexylmethanone

(1-benzyl-7-bromoindazol-3-yl)-cyclohexylmethanone (PubChem CID 11406830) has the molecular formula C21H21BrN2O and a molecular weight of 397.32 g/mol. Its IUPAC name is (1-benzyl-7-bromoindazol-3-yl)-cyclohexylmethanone.

Molecular Properties

Compound Name(1-benzyl-7-bromoindazol-3-yl)-cyclohexylmethanone
PubChem CID11406830
Molecular FormulaC21H21BrN2O
Molecular Weight397.32 g/mol
Exact Mass396.08
IUPAC Name(1-benzyl-7-bromoindazol-3-yl)-cyclohexylmethanone
SMILESO=C(c1nn(Cc2ccccc2)c2c(Br)cccc12)C1CCCCC1
InChIInChI=1S/C21H21BrN2O/c22-18-13-7-12-17-19(21(25)16-10-5-2-6-11-16)23-24(20(17)18)14-15-8-3-1-4-9-15/h1,3-4,7-9,12-13,16H,2,5-6,10-11,14H2
InChIKeyZYXNGIQLSARAOZ-UHFFFAOYSA-N
XLogP5.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.32
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Naphthalenyl(1-pentyl-1H-indazol-3-yl)methanone
CID 124518671
2-bromo-1-(1-methyl-1H-indazol-3-yl)ethan-1-one
CID 103123692
7-Bromo-2-methyl-2H-indazole-3-carbaldehyde
CID 46839916
3-[1-[(3-Fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)propan-1-one
CID 21800436
1-(7-Bromo-2-methylindazol-3-yl)-5-fluoro-3,3-dimethylisoquinolin-4-one
CID 126572635
(1-(5-bromopentyl)-1H-indazol-3-yl)(naphthalen-1-yl)methanone
CID 129514125
1-[6-Bromo-1-(difluoromethyl)indazol-3-yl]-2-methylpropan-1-one
CID 137413504
Tert-butyl 2-[3-acetyl-5-bromo-7-(1-fluoroethyl)indazol-1-yl]acetate
CID 142420530
5-bromo-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
CID 146198691
1-(5-Bromo-7-fluoro-2-methyl-indazol-3-yl)ethanone
CID 156136515
[7-Bromo-2-(oxan-2-yl)indazol-3-yl]-(3,4,5-trifluorophenyl)methanone
CID 166101988
(3-Bromo-4-fluorophenyl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanone
CID 176664728

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-7-bromoindazol-3-yl)-cyclohexylmethanone?
The IUPAC name of (1-benzyl-7-bromoindazol-3-yl)-cyclohexylmethanone (CID 11406830) is (1-benzyl-7-bromoindazol-3-yl)-cyclohexylmethanone.
What is the SMILES notation for (1-benzyl-7-bromoindazol-3-yl)-cyclohexylmethanone?
The canonical SMILES for (1-benzyl-7-bromoindazol-3-yl)-cyclohexylmethanone is O=C(c1nn(Cc2ccccc2)c2c(Br)cccc12)C1CCCCC1.
What is the InChIKey of (1-benzyl-7-bromoindazol-3-yl)-cyclohexylmethanone?
The InChIKey is ZYXNGIQLSARAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O/c22-18-13-7-12-17-19(21(25)16-10-5-2-6-11-16)23-24(20(17)18)14-15-8-3-1-4-9-15/h1,3-4,7-9,12-13,16H,2,5-6,10-11,14H2.
What are the key properties of (1-benzyl-7-bromoindazol-3-yl)-cyclohexylmethanone?
(1-benzyl-7-bromoindazol-3-yl)-cyclohexylmethanone has a molecular weight of 397.32 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-7-bromoindazol-3-yl)-cyclohexylmethanone is sourced from PubChem (CID 11406830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).