(1-benzyl-7-bromoindazol-3-yl)-(4-fluorophenyl)methanone

C21H14BrFN2O — CID 12995043

IUPAC(1-benzyl-7-bromoindazol-3-yl)-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1nn(Cc2ccccc2)c2c(Br)cccc12
InChIInChI=1S/C21H14BrFN2O/c22-18-8-4-7-17-19(21(26)15-9-11-16(23)12-10-15)24-25(20(17)18)13-14-5-2-1-3-6-14/h1-12H,13H2
InChIKeyWRWCKKPOFSENMW-UHFFFAOYSA-N
MW409.26 g/mol
LogP5.22
Rot. Bonds4

About (1-benzyl-7-bromoindazol-3-yl)-(4-fluorophenyl)methanone

(1-benzyl-7-bromoindazol-3-yl)-(4-fluorophenyl)methanone (PubChem CID 12995043) has the molecular formula C21H14BrFN2O and a molecular weight of 409.26 g/mol. Its IUPAC name is (1-benzyl-7-bromoindazol-3-yl)-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name(1-benzyl-7-bromoindazol-3-yl)-(4-fluorophenyl)methanone
PubChem CID12995043
Molecular FormulaC21H14BrFN2O
Molecular Weight409.26 g/mol
Exact Mass408.03
IUPAC Name(1-benzyl-7-bromoindazol-3-yl)-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1nn(Cc2ccccc2)c2c(Br)cccc12
InChIInChI=1S/C21H14BrFN2O/c22-18-8-4-7-17-19(21(26)15-9-11-16(23)12-10-15)24-25(20(17)18)13-14-5-2-1-3-6-14/h1-12H,13H2
InChIKeyWRWCKKPOFSENMW-UHFFFAOYSA-N
XLogP5.22
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.26
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Thj 2201
CID 91864533
7-Bromo-2-methyl-2H-indazole-3-carbaldehyde
CID 46839916
N-(2-bromo-4-fluorophenyl)-1-methyl-1H-indazole-3-carboxamide
CID 71802794
3-[1-[(3-Fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)propan-1-one
CID 21800436
(E)-3-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one
CID 21800561
2-[4-(6-Bromo-2-methylindazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24937566
2-[4-(6-Bromo-1-methylindazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24937824
(4-Methylphenyl)-[1-prop-2-enyl-6-(trifluoromethyl)indazol-3-yl]methanone
CID 59430877
3-[1-[(3-Fluorophenyl)methyl]piperidin-4-yl]-1-(1-methylindazol-3-yl)prop-2-en-1-one
CID 67881250
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
2-[3-Acetyl-5-bromo-7-(fluoromethyl)indazol-1-yl]acetic acid
CID 135317519

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-7-bromoindazol-3-yl)-(4-fluorophenyl)methanone?
The IUPAC name of (1-benzyl-7-bromoindazol-3-yl)-(4-fluorophenyl)methanone (CID 12995043) is (1-benzyl-7-bromoindazol-3-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for (1-benzyl-7-bromoindazol-3-yl)-(4-fluorophenyl)methanone?
The canonical SMILES for (1-benzyl-7-bromoindazol-3-yl)-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)c1nn(Cc2ccccc2)c2c(Br)cccc12.
What is the InChIKey of (1-benzyl-7-bromoindazol-3-yl)-(4-fluorophenyl)methanone?
The InChIKey is WRWCKKPOFSENMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN2O/c22-18-8-4-7-17-19(21(26)15-9-11-16(23)12-10-15)24-25(20(17)18)13-14-5-2-1-3-6-14/h1-12H,13H2.
What are the key properties of (1-benzyl-7-bromoindazol-3-yl)-(4-fluorophenyl)methanone?
(1-benzyl-7-bromoindazol-3-yl)-(4-fluorophenyl)methanone has a molecular weight of 409.26 g/mol, XLogP of 5.22, 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)-(4-fluorophenyl)methanone is sourced from PubChem (CID 12995043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).