N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide

C21H28FN5O2 — CID 45221315

IUPACN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
SMILESCc1n[nH]c(C)c1CCN(C)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1
InChIInChI=1S/C21H28FN5O2/c1-14-18(15(2)25-24-14)8-10-26(3)20(28)12-19-21(29)23-9-11-27(19)13-16-4-6-17(22)7-5-16/h4-7,19H,8-13H2,1-3H3,(H,23,29)(H,24,25)
InChIKeyOSZCQASBXHYGPN-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.56
Rot. Bonds7

About N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide

N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide (PubChem CID 45221315) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
PubChem CID45221315
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
SMILESCc1n[nH]c(C)c1CCN(C)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1
InChIInChI=1S/C21H28FN5O2/c1-14-18(15(2)25-24-14)8-10-26(3)20(28)12-19-21(29)23-9-11-27(19)13-16-4-6-17(22)7-5-16/h4-7,19H,8-13H2,1-3H3,(H,23,29)(H,24,25)
InChIKeyOSZCQASBXHYGPN-UHFFFAOYSA-N
XLogP1.56
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide 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

2-[(2R)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylacetamide
CID 25447578
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
CID 45171750
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 95717108
N-(3-hydroxy-3-methylbutyl)-N-methyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95729601
2-[(2R)-1-cyclopentyl-3-oxopiperazin-2-yl]-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylacetamide
CID 95716790
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 45171713
methyl 2-[(2R)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231924
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenoxyethyl)acetamide
CID 45223185
N-ethyl-2-[(2S)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methylprop-2-enyl)acetamide
CID 42195762
2-[1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 45171249
2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
CID 91828312
2-[(2S)-1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 25452555

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide (CID 45221315) is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide is Cc1n[nH]c(C)c1CCN(C)C(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1.
What is the InChIKey of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
The InChIKey is OSZCQASBXHYGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-14-18(15(2)25-24-14)8-10-26(3)20(28)12-19-21(29)23-9-11-27(19)13-16-4-6-17(22)7-5-16/h4-7,19H,8-13H2,1-3H3,(H,23,29)(H,24,25).
What are the key properties of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide?
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide has a molecular weight of 401.49 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide is sourced from PubChem (CID 45221315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).