1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone

C19H21N5O — CID 7432226

IUPAC1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
SMILESC=CCn1c(C)cc(C(=O)Cn2nnc(-c3ccccc3C)n2)c1C
InChIInChI=1S/C19H21N5O/c1-5-10-23-14(3)11-17(15(23)4)18(25)12-24-21-19(20-22-24)16-9-7-6-8-13(16)2/h5-9,11H,1,10,12H2,2-4H3
InChIKeyCQMSWSCJPCQTRB-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.14
Rot. Bonds6

About 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone (PubChem CID 7432226) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
PubChem CID7432226
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
SMILESC=CCn1c(C)cc(C(=O)Cn2nnc(-c3ccccc3C)n2)c1C
InChIInChI=1S/C19H21N5O/c1-5-10-23-14(3)11-17(15(23)4)18(25)12-24-21-19(20-22-24)16-9-7-6-8-13(16)2/h5-9,11H,1,10,12H2,2-4H3
InChIKeyCQMSWSCJPCQTRB-UHFFFAOYSA-N
XLogP3.14
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone (CID 7432226) is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone is C=CCn1c(C)cc(C(=O)Cn2nnc(-c3ccccc3C)n2)c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone?
The InChIKey is CQMSWSCJPCQTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-5-10-23-14(3)11-17(15(23)4)18(25)12-24-21-19(20-22-24)16-9-7-6-8-13(16)2/h5-9,11H,1,10,12H2,2-4H3.
What are the key properties of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone?
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone has a molecular weight of 335.41 g/mol, XLogP of 3.14, 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-(2-methylphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 7432226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).