[1-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone

C21H30N4O — CID 42820374

IUPAC[1-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(C)CC2)c(CC(C)C)nn1Cc1ccccc1
InChIInChI=1S/C21H30N4O/c1-16(2)14-19-20(21(26)24-12-10-23(4)11-13-24)17(3)25(22-19)15-18-8-6-5-7-9-18/h5-9,16H,10-15H2,1-4H3
InChIKeyRHQMLJXWKRYMEB-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.83
Rot. Bonds5

About [1-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone

[1-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 42820374) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is [1-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID42820374
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name[1-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1c(C(=O)N2CCN(C)CC2)c(CC(C)C)nn1Cc1ccccc1
InChIInChI=1S/C21H30N4O/c1-16(2)14-19-20(21(26)24-12-10-23(4)11-13-24)17(3)25(22-19)15-18-8-6-5-7-9-18/h5-9,16H,10-15H2,1-4H3
InChIKeyRHQMLJXWKRYMEB-UHFFFAOYSA-N
XLogP2.83
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)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

(1-benzyl-5-methyl-3-propylpyrazol-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 42817686
(1-benzyl-3,5-dimethylpyrazol-4-yl)-(4-benzylpiperazin-1-yl)methanone
CID 9041474
[1-(3,4-dichlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 83283720
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
(1-benzyl-3,5-dimethylpyrazol-4-yl)-(4-methoxypiperidin-1-yl)methanone
CID 56810648
(1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 7494641
(1-benzyl-3,5-diethylpyrazol-4-yl)-pyrrolidin-1-ylmethanone
CID 42820297
(1-benzyl-3,5-dimethylpyrazol-4-yl)-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]methanone
CID 17458243
[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 34580387
4-ethyl-5-methyl-1-[[3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 67378021
2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one
CID 78769150
1-benzyl-5-chloro-3-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55714392

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 42820374) is [1-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone is Cc1c(C(=O)N2CCN(C)CC2)c(CC(C)C)nn1Cc1ccccc1.
What is the InChIKey of [1-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is RHQMLJXWKRYMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-16(2)14-19-20(21(26)24-12-10-23(4)11-13-24)17(3)25(22-19)15-18-8-6-5-7-9-18/h5-9,16H,10-15H2,1-4H3.
What are the key properties of [1-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone?
[1-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 354.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-5-methyl-3-(2-methylpropyl)pyrazol-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 42820374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).