N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide

C13H17BrN6O3 — CID 19478486

IUPACN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(CCCNC(=O)c2c([N+](=O)[O-])cnn2C)c(C)c1Br
InChIInChI=1S/C13H17BrN6O3/c1-8-11(14)9(2)19(17-8)6-4-5-15-13(21)12-10(20(22)23)7-16-18(12)3/h7H,4-6H2,1-3H3,(H,15,21)
InChIKeyYFRYUEPXCSHLDQ-UHFFFAOYSA-N
MW385.22 g/mol
LogP1.72
Rot. Bonds6

About N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 19478486) has the molecular formula C13H17BrN6O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID19478486
Molecular FormulaC13H17BrN6O3
Molecular Weight385.22 g/mol
Exact Mass384.05
IUPAC NameN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(CCCNC(=O)c2c([N+](=O)[O-])cnn2C)c(C)c1Br
InChIInChI=1S/C13H17BrN6O3/c1-8-11(14)9(2)19(17-8)6-4-5-15-13(21)12-10(20(22)23)7-16-18(12)3/h7H,4-6H2,1-3H3,(H,15,21)
InChIKeyYFRYUEPXCSHLDQ-UHFFFAOYSA-N
XLogP1.72
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide 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

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516064
1-methyl-4-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19282125
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528628
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-ethylpyrazole-4-carboxamide
CID 19281138
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521391
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide
CID 4863020
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]pyridine-3-carboxamide
CID 35284531
1-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-4-nitropyrazole-5-carboxamide
CID 75396020
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 19561544
5-bromo-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]furan-2-carboxamide
CID 4772785
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19568366
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-bromopyrazol-1-yl)propanamide
CID 19537675

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide (CID 19478486) is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide is Cc1nn(CCCNC(=O)c2c([N+](=O)[O-])cnn2C)c(C)c1Br.
What is the InChIKey of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is YFRYUEPXCSHLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN6O3/c1-8-11(14)9(2)19(17-8)6-4-5-15-13(21)12-10(20(22)23)7-16-18(12)3/h7H,4-6H2,1-3H3,(H,15,21).
What are the key properties of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide?
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 385.22 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19478486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).