[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone

C25H28N4O5 — CID 46511007

IUPAC[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)cc1OC
InChIInChI=1S/C25H28N4O5/c1-16-24(29(31)32)17(2)28(26-16)15-18-7-9-19(10-8-18)25(30)27-13-5-6-21(27)20-11-12-22(33-3)23(14-20)34-4/h7-12,14,21H,5-6,13,15H2,1-4H3
InChIKeyFGTYPNJMSLIOCJ-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.45
Rot. Bonds7

About [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone

[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone (PubChem CID 46511007) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
PubChem CID46511007
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)cc1OC
InChIInChI=1S/C25H28N4O5/c1-16-24(29(31)32)17(2)28(26-16)15-18-7-9-19(10-8-18)25(30)27-13-5-6-21(27)20-11-12-22(33-3)23(14-20)34-4/h7-12,14,21H,5-6,13,15H2,1-4H3
InChIKeyFGTYPNJMSLIOCJ-UHFFFAOYSA-N
XLogP4.45
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone 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

(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
N-[[4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 18154932
[4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea
CID 42938821
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 9225577
[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566627
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 42936298
(3-chloro-4-hydroxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 42938983
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 46603357
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063917
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methanone
CID 46516961
2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31428172
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 51318914

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone?
The IUPAC name of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone (CID 46511007) is [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone is COc1ccc(C2CCCN2C(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)cc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone?
The InChIKey is FGTYPNJMSLIOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-16-24(29(31)32)17(2)28(26-16)15-18-7-9-19(10-8-18)25(30)27-13-5-6-21(27)20-11-12-22(33-3)23(14-20)34-4/h7-12,14,21H,5-6,13,15H2,1-4H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone?
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone has a molecular weight of 464.52 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 46511007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).