4-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

C19H18ClN5O — CID 8892738

IUPAC4-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1cc(C(=O)Cn2cnnc2C#N)c(C)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN5O/c1-13-9-17(18(26)11-24-12-22-23-19(24)10-21)14(2)25(13)8-7-15-3-5-16(20)6-4-15/h3-6,9,12H,7-8,11H2,1-2H3
InChIKeyBPCJDRVUEIDHLM-UHFFFAOYSA-N
MW367.84 g/mol
LogP3.35
Rot. Bonds6

About 4-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile

4-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 8892738) has the molecular formula C19H18ClN5O and a molecular weight of 367.84 g/mol. Its IUPAC name is 4-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name4-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID8892738
Molecular FormulaC19H18ClN5O
Molecular Weight367.84 g/mol
Exact Mass367.12
IUPAC Name4-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1cc(C(=O)Cn2cnnc2C#N)c(C)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN5O/c1-13-9-17(18(26)11-24-12-22-23-19(24)10-21)14(2)25(13)8-7-15-3-5-16(20)6-4-15/h3-6,9,12H,7-8,11H2,1-2H3
InChIKeyBPCJDRVUEIDHLM-UHFFFAOYSA-N
XLogP3.35
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 17426625
4-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 9438362
1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
CID 56526740
2-(4-chlorophenyl)sulfanyl-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7892267
2-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 18279346
[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 29245795
[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 18205010
[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4803330
2-chloro-1-[2,5-dimethyl-1-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrol-3-yl]ethanone
CID 63330245
1-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 78817153
5,6-dichloro-2-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2490696
3-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]quinazolin-4-one
CID 7628279

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 4-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile (CID 8892738) is 4-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 4-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 4-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is Cc1cc(C(=O)Cn2cnnc2C#N)c(C)n1CCc1ccc(Cl)cc1.
What is the InChIKey of 4-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is BPCJDRVUEIDHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O/c1-13-9-17(18(26)11-24-12-22-23-19(24)10-21)14(2)25(13)8-7-15-3-5-16(20)6-4-15/h3-6,9,12H,7-8,11H2,1-2H3.
What are the key properties of 4-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile?
4-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 367.84 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 8892738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).