1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone

C18H21N5O — CID 7712985

IUPAC1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
SMILESCCn1c(C)cc(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)c1C
InChIInChI=1S/C18H21N5O/c1-5-22-13(3)10-16(14(22)4)17(24)11-23-20-18(19-21-23)15-8-6-12(2)7-9-15/h6-10H,5,11H2,1-4H3
InChIKeyKPJHUYHORVDKDI-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.97
Rot. Bonds5

About 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone (PubChem CID 7712985) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
PubChem CID7712985
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
SMILESCCn1c(C)cc(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)c1C
InChIInChI=1S/C18H21N5O/c1-5-22-13(3)10-16(14(22)4)17(24)11-23-20-18(19-21-23)15-8-6-12(2)7-9-15/h6-10H,5,11H2,1-4H3
InChIKeyKPJHUYHORVDKDI-UHFFFAOYSA-N
XLogP2.97
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone
CID 16508138
2-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2,4,5-trimethylphenyl)ethanone
CID 7712989
1-(2,5-dimethylphenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 7465605
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 16517930
2-[5-(4-methylphenyl)tetrazol-2-yl]acetic acid
CID 701825
1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
CID 7262853
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7713256
1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 16508151
5-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-1,3-dihydroindol-2-one
CID 9484477
2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 4808472
2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4808471

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone (CID 7712985) is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone is CCn1c(C)cc(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)c1C.
What is the InChIKey of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
The InChIKey is KPJHUYHORVDKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-5-22-13(3)10-16(14(22)4)17(24)11-23-20-18(19-21-23)15-8-6-12(2)7-9-15/h6-10H,5,11H2,1-4H3.
What are the key properties of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone has a molecular weight of 323.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 7712985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).