N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C23H23BrN4O4 — CID 55776717

IUPACN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)Nc3ccnn3Cc3cccc(Br)c3)CC2=O)c(OC)c1
InChIInChI=1S/C23H23BrN4O4/c1-31-18-6-7-19(20(12-18)32-2)27-14-16(11-22(27)29)23(30)26-21-8-9-25-28(21)13-15-4-3-5-17(24)10-15/h3-10,12,16H,11,13-14H2,1-2H3,(H,26,30)
InChIKeyPXTORJBSFIYDRK-UHFFFAOYSA-N
MW499.37 g/mol
LogP3.70
Rot. Bonds7

About N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 55776717) has the molecular formula C23H23BrN4O4 and a molecular weight of 499.37 g/mol. Its IUPAC name is N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID55776717
Molecular FormulaC23H23BrN4O4
Molecular Weight499.37 g/mol
Exact Mass498.09
IUPAC NameN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)Nc3ccnn3Cc3cccc(Br)c3)CC2=O)c(OC)c1
InChIInChI=1S/C23H23BrN4O4/c1-31-18-6-7-19(20(12-18)32-2)27-14-16(11-22(27)29)23(30)26-21-8-9-25-28(21)13-15-4-3-5-17(24)10-15/h3-10,12,16H,11,13-14H2,1-2H3,(H,26,30)
InChIKeyPXTORJBSFIYDRK-UHFFFAOYSA-N
XLogP3.70
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethoxyphenyl)-N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 43059769
N-[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43053914
1-(2-fluorophenyl)-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 55600235
(3R)-1-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351533
(3R)-1-(2,4-dimethoxyphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40720280
1-(2,4-dimethoxyphenyl)-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 112762981
N-(3,4-dichlorophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55335202
(3R)-N-(4-acetamidophenyl)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351652
(3R)-1-(2,4-dimethoxyphenyl)-N-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9351616
(3R)-1-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 9351397
(3R)-1-(2,4-dimethoxyphenyl)-N-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29137137
1-(2,4-dimethoxyphenyl)-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119500040

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 55776717) is N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)Nc3ccnn3Cc3cccc(Br)c3)CC2=O)c(OC)c1.
What is the InChIKey of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PXTORJBSFIYDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O4/c1-31-18-6-7-19(20(12-18)32-2)27-14-16(11-22(27)29)23(30)26-21-8-9-25-28(21)13-15-4-3-5-17(24)10-15/h3-10,12,16H,11,13-14H2,1-2H3,(H,26,30).
What are the key properties of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 499.37 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55776717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).