1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone

C22H19N5O3 — CID 7225042

IUPAC1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccccc3)n2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19N5O3/c1-14-10-18(15(2)27(14)17-8-9-20-21(11-17)30-13-29-20)19(28)12-26-24-22(23-25-26)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3
InChIKeyDLTJAPNOVXCWNO-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.36
Rot. Bonds5

About 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone

1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone (PubChem CID 7225042) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
PubChem CID7225042
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccccc3)n2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H19N5O3/c1-14-10-18(15(2)27(14)17-8-9-20-21(11-17)30-13-29-20)19(28)12-26-24-22(23-25-26)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3
InChIKeyDLTJAPNOVXCWNO-UHFFFAOYSA-N
XLogP3.36
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

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-(2,6-dimethylmorpholin-4-yl)ethanone
CID 18093839
(5S)-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 41136655
1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
CID 7262853
1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
CID 7432224
1-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9443427
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 7274868
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ium-1-ylethanone
CID 9274871
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone
CID 16508138
N'-[2-(5-phenyltetrazol-2-yl)acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 4796127
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 2532225
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-phenoxypropanoate
CID 7841514

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone (CID 7225042) is 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone is Cc1cc(C(=O)Cn2nnc(-c3ccccc3)n2)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The InChIKey is DLTJAPNOVXCWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-14-10-18(15(2)27(14)17-8-9-20-21(11-17)30-13-29-20)19(28)12-26-24-22(23-25-26)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone has a molecular weight of 401.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone is sourced from PubChem (CID 7225042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).