2-[5-(2-bromophenyl)tetrazol-2-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone

C18H18BrN5O — CID 17437820

IUPAC2-[5-(2-bromophenyl)tetrazol-2-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccccc3Br)n2)c(C)n1C1CC1
InChIInChI=1S/C18H18BrN5O/c1-11-9-15(12(2)24(11)13-7-8-13)17(25)10-23-21-18(20-22-23)14-5-3-4-6-16(14)19/h3-6,9,13H,7-8,10H2,1-2H3
InChIKeyFYDNEHAEKMYMDH-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.74
Rot. Bonds5

About 2-[5-(2-bromophenyl)tetrazol-2-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone

2-[5-(2-bromophenyl)tetrazol-2-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 17437820) has the molecular formula C18H18BrN5O and a molecular weight of 400.28 g/mol. Its IUPAC name is 2-[5-(2-bromophenyl)tetrazol-2-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[5-(2-bromophenyl)tetrazol-2-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID17437820
Molecular FormulaC18H18BrN5O
Molecular Weight400.28 g/mol
Exact Mass399.07
IUPAC Name2-[5-(2-bromophenyl)tetrazol-2-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccccc3Br)n2)c(C)n1C1CC1
InChIInChI=1S/C18H18BrN5O/c1-11-9-15(12(2)24(11)13-7-8-13)17(25)10-23-21-18(20-22-23)14-5-3-4-6-16(14)19/h3-6,9,13H,7-8,10H2,1-2H3
InChIKeyFYDNEHAEKMYMDH-UHFFFAOYSA-N
XLogP3.74
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-bromophenyl)tetrazol-2-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[5-(2-bromophenyl)tetrazol-2-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 17437820) is 2-[5-(2-bromophenyl)tetrazol-2-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[5-(2-bromophenyl)tetrazol-2-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[5-(2-bromophenyl)tetrazol-2-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)Cn2nnc(-c3ccccc3Br)n2)c(C)n1C1CC1.
What is the InChIKey of 2-[5-(2-bromophenyl)tetrazol-2-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is FYDNEHAEKMYMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O/c1-11-9-15(12(2)24(11)13-7-8-13)17(25)10-23-21-18(20-22-23)14-5-3-4-6-16(14)19/h3-6,9,13H,7-8,10H2,1-2H3.
What are the key properties of 2-[5-(2-bromophenyl)tetrazol-2-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone?
2-[5-(2-bromophenyl)tetrazol-2-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 400.28 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bromophenyl)tetrazol-2-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 17437820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).