2-(2-chlorophenyl)-1-[2-[2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]ethanone

C22H23ClN4O — CID 155881681

IUPAC2-(2-chlorophenyl)-1-[2-[2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCCC1CCc1nncn1-c1ccccc1
InChIInChI=1S/C22H23ClN4O/c23-20-11-5-4-7-17(20)15-22(28)26-14-6-10-19(26)12-13-21-25-24-16-27(21)18-8-2-1-3-9-18/h1-5,7-9,11,16,19H,6,10,12-15H2
InChIKeyOSRSQDOBGQWHFM-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.09
Rot. Bonds6

About 2-(2-chlorophenyl)-1-[2-[2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]ethanone

2-(2-chlorophenyl)-1-[2-[2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]ethanone (PubChem CID 155881681) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[2-[2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[2-[2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]ethanone
PubChem CID155881681
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name2-(2-chlorophenyl)-1-[2-[2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCCC1CCc1nncn1-c1ccccc1
InChIInChI=1S/C22H23ClN4O/c23-20-11-5-4-7-17(20)15-22(28)26-14-6-10-19(26)12-13-21-25-24-16-27(21)18-8-2-1-3-9-18/h1-5,7-9,11,16,19H,6,10,12-15H2
InChIKeyOSRSQDOBGQWHFM-UHFFFAOYSA-N
XLogP4.09
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124595415
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 80678246
1-[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 155881570
[2-[2-(4-benzyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-cyclopent-3-en-1-ylmethanone
CID 155881584
1-[(3S)-3-aminopiperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124594058
2-(2-chlorophenyl)-1-[2-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 136524926
1-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 155882038
3-[2-(oxolan-2-yl)ethyl]-4-phenyl-1,2,4-triazole
CID 115393361
1-[2-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]ethyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 155881635
1-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-(2-chlorophenyl)propan-1-one
CID 124573392
2-(2-chlorophenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone
CID 163339600
2-amino-1-[2-(2-phenylethyl)pyrrolidin-1-yl]ethanone
CID 83630061

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[2-[2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-[2-[2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]ethanone (CID 155881681) is 2-(2-chlorophenyl)-1-[2-[2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[2-[2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-[2-[2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]ethanone is O=C(Cc1ccccc1Cl)N1CCCC1CCc1nncn1-c1ccccc1.
What is the InChIKey of 2-(2-chlorophenyl)-1-[2-[2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]ethanone?
The InChIKey is OSRSQDOBGQWHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c23-20-11-5-4-7-17(20)15-22(28)26-14-6-10-19(26)12-13-21-25-24-16-27(21)18-8-2-1-3-9-18/h1-5,7-9,11,16,19H,6,10,12-15H2.
What are the key properties of 2-(2-chlorophenyl)-1-[2-[2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]ethanone?
2-(2-chlorophenyl)-1-[2-[2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]ethanone has a molecular weight of 394.91 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[2-[2-(4-phenyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 155881681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).