1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone

C20H18BrN3O — CID 3649891

IUPAC1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cn(C)c2ccccc12
InChIInChI=1S/C20H18BrN3O/c1-13(25)24-20(11-18(22-24)14-7-9-15(21)10-8-14)17-12-23(2)19-6-4-3-5-16(17)19/h3-10,12,20H,11H2,1-2H3
InChIKeyXXCWCLUPLFRNIY-UHFFFAOYSA-N
MW396.29 g/mol
LogP4.64
Rot. Bonds2

About 1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone

1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 3649891) has the molecular formula C20H18BrN3O and a molecular weight of 396.29 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID3649891
Molecular FormulaC20H18BrN3O
Molecular Weight396.29 g/mol
Exact Mass395.06
IUPAC Name1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cn(C)c2ccccc12
InChIInChI=1S/C20H18BrN3O/c1-13(25)24-20(11-18(22-24)14-7-9-15(21)10-8-14)17-12-23(2)19-6-4-3-5-16(17)19/h3-10,12,20H,11H2,1-2H3
InChIKeyXXCWCLUPLFRNIY-UHFFFAOYSA-N
XLogP4.64
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone (CID 3649891) is 1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cn(C)c2ccccc12.
What is the InChIKey of 1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is XXCWCLUPLFRNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O/c1-13(25)24-20(11-18(22-24)14-7-9-15(21)10-8-14)17-12-23(2)19-6-4-3-5-16(17)19/h3-10,12,20H,11H2,1-2H3.
What are the key properties of 1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 396.29 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 3649891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).