1-(4-bromo-3-methylphenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide

C20H17BrClN5O2 — CID 55610053

IUPAC1-(4-bromo-3-methylphenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(N2CC(C(=O)Nc3cccc(Cl)c3-n3cncn3)CC2=O)ccc1Br
InChIInChI=1S/C20H17BrClN5O2/c1-12-7-14(5-6-15(12)21)26-9-13(8-18(26)28)20(29)25-17-4-2-3-16(22)19(17)27-11-23-10-24-27/h2-7,10-11,13H,8-9H2,1H3,(H,25,29)
InChIKeyYVITYLAGYOIEKJ-UHFFFAOYSA-N
MW474.75 g/mol
LogP3.98
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide

1-(4-bromo-3-methylphenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55610053) has the molecular formula C20H17BrClN5O2 and a molecular weight of 474.75 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55610053
Molecular FormulaC20H17BrClN5O2
Molecular Weight474.75 g/mol
Exact Mass473.03
IUPAC Name1-(4-bromo-3-methylphenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(N2CC(C(=O)Nc3cccc(Cl)c3-n3cncn3)CC2=O)ccc1Br
InChIInChI=1S/C20H17BrClN5O2/c1-12-7-14(5-6-15(12)21)26-9-13(8-18(26)28)20(29)25-17-4-2-3-16(22)19(17)27-11-23-10-24-27/h2-7,10-11,13H,8-9H2,1H3,(H,25,29)
InChIKeyYVITYLAGYOIEKJ-UHFFFAOYSA-N
XLogP3.98
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.75
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-3-methylphenyl)-5-oxo-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55734362
(3S)-N-(2-bromophenyl)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7449865
1-(4-bromo-3-methylphenyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55578133
1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55673120
(3S)-1-(4-bromo-3-methylphenyl)-N-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 25348649
(3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40986719
(3R)-N-(4-bromo-2,3-dimethylphenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1260387
(3S)-N-(3-chloro-2-methylphenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 40977091
N-(3-chloro-2-methylphenyl)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42939717
(3R)-1-(4-bromo-3-methylphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838720
1-(3-chlorophenyl)-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46585581
1-(2,3-dimethylphenyl)-5-oxo-N-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42962588

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 55610053) is 1-(4-bromo-3-methylphenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide is Cc1cc(N2CC(C(=O)Nc3cccc(Cl)c3-n3cncn3)CC2=O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YVITYLAGYOIEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrClN5O2/c1-12-7-14(5-6-15(12)21)26-9-13(8-18(26)28)20(29)25-17-4-2-3-16(22)19(17)27-11-23-10-24-27/h2-7,10-11,13H,8-9H2,1H3,(H,25,29).
What are the key properties of 1-(4-bromo-3-methylphenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
1-(4-bromo-3-methylphenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 474.75 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-N-[3-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55610053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).