4-[2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

C23H27N5O — CID 50954656

IUPAC4-[2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
SMILESCc1ccc(-n2nc(CC(C)C)nc2C2CC(=O)N(Cc3cccnc3)C2)cc1
InChIInChI=1S/C23H27N5O/c1-16(2)11-21-25-23(28(26-21)20-8-6-17(3)7-9-20)19-12-22(29)27(15-19)14-18-5-4-10-24-13-18/h4-10,13,16,19H,11-12,14-15H2,1-3H3
InChIKeyHTRGEWQWIXOITN-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.69
Rot. Bonds6

About 4-[2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

4-[2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one (PubChem CID 50954656) has the molecular formula C23H27N5O and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
PubChem CID50954656
Molecular FormulaC23H27N5O
Molecular Weight389.50 g/mol
Exact Mass389.22
IUPAC Name4-[2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
SMILESCc1ccc(-n2nc(CC(C)C)nc2C2CC(=O)N(Cc3cccnc3)C2)cc1
InChIInChI=1S/C23H27N5O/c1-16(2)11-21-25-23(28(26-21)20-8-6-17(3)7-9-20)19-12-22(29)27(15-19)14-18-5-4-10-24-13-18/h4-10,13,16,19H,11-12,14-15H2,1-3H3
InChIKeyHTRGEWQWIXOITN-UHFFFAOYSA-N
XLogP3.69
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-[5-(2-methylpropyl)-2-pyridin-2-yl-1,2,4-triazol-3-yl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 95120371
(4R)-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 97434734
4-(4,5-diphenyl-1H-imidazol-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 45209025
methyl (3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 42579837
4-(5-pyridin-3-yl-1H-imidazol-2-yl)-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
CID 45176766
(3R)-N-methyl-5-oxo-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 96577692
4-hydroxy-1-(pyridin-3-ylmethyl)piperidin-2-one
CID 117013986
(3S)-N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 97270943
[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
CID 7308135
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
CID 4187193
4-[2-(4-methylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
CID 72907240
1-[(4-methylphenyl)methyl]-4-phenylpyrrolidin-2-one
CID 155799488

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
The IUPAC name of 4-[2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one (CID 50954656) is 4-[2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one is Cc1ccc(-n2nc(CC(C)C)nc2C2CC(=O)N(Cc3cccnc3)C2)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
The InChIKey is HTRGEWQWIXOITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O/c1-16(2)11-21-25-23(28(26-21)20-8-6-17(3)7-9-20)19-12-22(29)27(15-19)14-18-5-4-10-24-13-18/h4-10,13,16,19H,11-12,14-15H2,1-3H3.
What are the key properties of 4-[2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one?
4-[2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one has a molecular weight of 389.50 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 50954656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).