N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide

C13H17BrN6O3 — CID 19516064

IUPACN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CCCNC(=O)Cn2cc([N+](=O)[O-])cn2)c(C)c1Br
InChIInChI=1S/C13H17BrN6O3/c1-9-13(14)10(2)19(17-9)5-3-4-15-12(21)8-18-7-11(6-16-18)20(22)23/h6-7H,3-5,8H2,1-2H3,(H,15,21)
InChIKeyGXVJIEWNQIHOQT-UHFFFAOYSA-N
MW385.22 g/mol
LogP1.57
Rot. Bonds7

About N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 19516064) 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]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID19516064
Molecular FormulaC13H17BrN6O3
Molecular Weight385.22 g/mol
Exact Mass384.05
IUPAC NameN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CCCNC(=O)Cn2cc([N+](=O)[O-])cn2)c(C)c1Br
InChIInChI=1S/C13H17BrN6O3/c1-9-13(14)10(2)19(17-9)5-3-4-15-12(21)8-18-7-11(6-16-18)20(22)23/h6-7H,3-5,8H2,1-2H3,(H,15,21)
InChIKeyGXVJIEWNQIHOQT-UHFFFAOYSA-N
XLogP1.57
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 51.57
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'}

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Related Compounds

N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516128
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521391
N-butyl-2-(4-nitropyrazol-1-yl)acetamide
CID 4599533
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478486
N-hexyl-2-(4-nitropyrazol-1-yl)acetamide
CID 17088517
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 19561544
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 19281774
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528628
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 19281768
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19529747
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-ethylpyrazole-4-carboxamide
CID 19281138
diethyl-[2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]ethyl]azanium
CID 7343395

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide (CID 19516064) is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide is Cc1nn(CCCNC(=O)Cn2cc([N+](=O)[O-])cn2)c(C)c1Br.
What is the InChIKey of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is GXVJIEWNQIHOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN6O3/c1-9-13(14)10(2)19(17-9)5-3-4-15-12(21)8-18-7-11(6-16-18)20(22)23/h6-7H,3-5,8H2,1-2H3,(H,15,21).
What are the key properties of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 385.22 g/mol, XLogP of 1.57, 7 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]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19516064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).