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

C16H16ClN5O — CID 4808472

IUPAC2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccccc3Cl)n2)c(C)n1C
InChIInChI=1S/C16H16ClN5O/c1-10-8-13(11(2)21(10)3)15(23)9-22-19-16(18-20-22)12-6-4-5-7-14(12)17/h4-8H,9H2,1-3H3
InChIKeyOTWLSURNWKJVNS-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.83
Rot. Bonds4

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

2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 4808472) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID4808472
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccccc3Cl)n2)c(C)n1C
InChIInChI=1S/C16H16ClN5O/c1-10-8-13(11(2)21(10)3)15(23)9-22-19-16(18-20-22)12-6-4-5-7-14(12)17/h4-8H,9H2,1-3H3
InChIKeyOTWLSURNWKJVNS-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-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 16517930
2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4808471
2-[5-(2-chlorophenyl)tetrazol-2-yl]acetate
CID 6922149
1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
CID 7432224
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-methyl-N-phenylacetamide
CID 4810015
2-[5-(2-bromophenyl)tetrazol-2-yl]-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 17437820
N-[(2S)-butan-2-yl]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide
CID 7634924
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone
CID 16508138
2-[4-(2-chlorophenyl)piperazin-1-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2464194
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 7712985
2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 7350524
2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7350531

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 4808472) is 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)Cn2nnc(-c3ccccc3Cl)n2)c(C)n1C.
What is the InChIKey of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is OTWLSURNWKJVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-10-8-13(11(2)21(10)3)15(23)9-22-19-16(18-20-22)12-6-4-5-7-14(12)17/h4-8H,9H2,1-3H3.
What are the key properties of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[5-(2-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-(2-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 4808472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).