2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C16H16ClN5O — CID 16517930

IUPAC2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c(C)n1C
InChIInChI=1S/C16H16ClN5O/c1-10-8-14(11(2)21(10)3)15(23)9-22-19-16(18-20-22)12-4-6-13(17)7-5-12/h4-8H,9H2,1-3H3
InChIKeyJQBZWOXGGSIFRH-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.83
Rot. Bonds4

About 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 16517930) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID16517930
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c(C)n1C
InChIInChI=1S/C16H16ClN5O/c1-10-8-14(11(2)21(10)3)15(23)9-22-19-16(18-20-22)12-4-6-13(17)7-5-12/h4-8H,9H2,1-3H3
InChIKeyJQBZWOXGGSIFRH-UHFFFAOYSA-N
XLogP2.83
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 4808472
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
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
1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
CID 7262853
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone
CID 16508138
[2-(4-chlorophenyl)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825511
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7713256
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone
CID 17409350
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N'-hydroxyethanimidamide
CID 3177752
2-(4-chloroanilino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110653903

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 16517930) is 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c(C)n1C.
What is the InChIKey of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is JQBZWOXGGSIFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-10-8-14(11(2)21(10)3)15(23)9-22-19-16(18-20-22)12-4-6-13(17)7-5-12/h4-8H,9H2,1-3H3.
What are the key properties of 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 329.79 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 16517930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).