1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone

C18H19N5O — CID 16508138

IUPAC1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone
SMILESC=CCn1c(C)cc(C(=O)Cn2nnc(-c3ccccc3)n2)c1C
InChIInChI=1S/C18H19N5O/c1-4-10-22-13(2)11-16(14(22)3)17(24)12-23-20-18(19-21-23)15-8-6-5-7-9-15/h4-9,11H,1,10,12H2,2-3H3
InChIKeyGPOMEEFLCXRRBN-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.83
Rot. Bonds6

About 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone (PubChem CID 16508138) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone
PubChem CID16508138
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone
SMILESC=CCn1c(C)cc(C(=O)Cn2nnc(-c3ccccc3)n2)c1C
InChIInChI=1S/C18H19N5O/c1-4-10-22-13(2)11-16(14(22)3)17(24)12-23-20-18(19-21-23)15-8-6-5-7-9-15/h4-9,11H,1,10,12H2,2-3H3
InChIKeyGPOMEEFLCXRRBN-UHFFFAOYSA-N
XLogP2.83
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 7712985
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 7713086
1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 16508151
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 7225042
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 16517930
(5R)-3-[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 2580160
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[[5-(3-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3920675
2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 4808472
1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
CID 7262853
2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4808471
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[2-hydroxyethyl(methyl)amino]ethanone
CID 110878025

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone (CID 16508138) is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone is C=CCn1c(C)cc(C(=O)Cn2nnc(-c3ccccc3)n2)c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone?
The InChIKey is GPOMEEFLCXRRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-4-10-22-13(2)11-16(14(22)3)17(24)12-23-20-18(19-21-23)15-8-6-5-7-9-15/h4-9,11H,1,10,12H2,2-3H3.
What are the key properties of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone?
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone has a molecular weight of 321.38 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone is sourced from PubChem (CID 16508138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).