N-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide

C18H23N5O4 — CID 51332852

IUPACN-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
SMILESCc1nn(CC(=O)NCc2ccc(NC(=O)C(C)C)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O4/c1-11(2)18(25)20-15-7-5-14(6-8-15)9-19-16(24)10-22-13(4)17(23(26)27)12(3)21-22/h5-8,11H,9-10H2,1-4H3,(H,19,24)(H,20,25)
InChIKeyRXRZDVYNDORCHB-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.32
Rot. Bonds7

About N-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide

N-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide (PubChem CID 51332852) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is N-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
PubChem CID51332852
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC NameN-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
SMILESCc1nn(CC(=O)NCc2ccc(NC(=O)C(C)C)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H23N5O4/c1-11(2)18(25)20-15-7-5-14(6-8-15)9-19-16(24)10-22-13(4)17(23(26)27)12(3)21-22/h5-8,11H,9-10H2,1-4H3,(H,19,24)(H,20,25)
InChIKeyRXRZDVYNDORCHB-UHFFFAOYSA-N
XLogP2.32
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide 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-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(methylsulfamoyl)phenyl]methyl]acetamide
CID 55586486
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide
CID 55728986
4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 4826248
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 8852231
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 7777773
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869312
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869383
(4-acetamidophenyl) 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 26188017
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 17407098
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide
CID 103770858
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide
CID 2100313
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3-diphenylpropyl)acetamide
CID 2563974

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide (CID 51332852) is N-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide is Cc1nn(CC(=O)NCc2ccc(NC(=O)C(C)C)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide?
The InChIKey is RXRZDVYNDORCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-11(2)18(25)20-15-7-5-14(6-8-15)9-19-16(24)10-22-13(4)17(23(26)27)12(3)21-22/h5-8,11H,9-10H2,1-4H3,(H,19,24)(H,20,25).
What are the key properties of N-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide?
N-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide has a molecular weight of 373.41 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 51332852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).