1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone

C17H16ClN5O2 — CID 17409350

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c1C
InChIInChI=1S/C17H16ClN5O2/c1-9-15(11(3)24)10(2)19-16(9)14(25)8-23-21-17(20-22-23)12-4-6-13(18)7-5-12/h4-7,19H,8H2,1-3H3
InChIKeyFKXIIGFPFJOADB-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.02
Rot. Bonds5

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone (PubChem CID 17409350) has the molecular formula C17H16ClN5O2 and a molecular weight of 357.80 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone
PubChem CID17409350
Molecular FormulaC17H16ClN5O2
Molecular Weight357.80 g/mol
Exact Mass357.10
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c1C
InChIInChI=1S/C17H16ClN5O2/c1-9-15(11(3)24)10(2)19-16(9)14(25)8-23-21-17(20-22-23)12-4-6-13(18)7-5-12/h4-7,19H,8H2,1-3H3
InChIKeyFKXIIGFPFJOADB-UHFFFAOYSA-N
XLogP3.02
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 9389603
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24671609
[2-(4-chlorophenyl)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825511
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3923047
N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 8850893
(E)-3-amino-2-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]but-2-enenitrile
CID 24530293
N-[2-[5-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]thiophen-2-yl]ethyl]acetamide
CID 26964355
2-[5-(4-methylphenyl)tetrazol-2-yl]acetic acid
CID 701825
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone
CID 1458013
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N'-hydroxyethanimidamide
CID 3177752
[2-(4-ethylphenyl)-2-oxoethyl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetate
CID 8807248
1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 9006630

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone (CID 17409350) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone?
The InChIKey is FKXIIGFPFJOADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2/c1-9-15(11(3)24)10(2)19-16(9)14(25)8-23-21-17(20-22-23)12-4-6-13(18)7-5-12/h4-7,19H,8H2,1-3H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone has a molecular weight of 357.80 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 17409350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).