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

C12H14BrClN6O3 — CID 19529747

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCCCn1cc(Cl)cn1
InChIInChI=1S/C12H14BrClN6O3/c1-8-11(13)12(20(22)23)17-19(8)7-10(21)15-3-2-4-18-6-9(14)5-16-18/h5-6H,2-4,7H2,1H3,(H,15,21)
InChIKeyAQSOZPOYHTZPSH-UHFFFAOYSA-N
MW405.64 g/mol
LogP1.92
Rot. Bonds7

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide (PubChem CID 19529747) has the molecular formula C12H14BrClN6O3 and a molecular weight of 405.64 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
PubChem CID19529747
Molecular FormulaC12H14BrClN6O3
Molecular Weight405.64 g/mol
Exact Mass404.00
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCCCn1cc(Cl)cn1
InChIInChI=1S/C12H14BrClN6O3/c1-8-11(13)12(20(22)23)17-19(8)7-10(21)15-3-2-4-18-6-9(14)5-16-18/h5-6H,2-4,7H2,1H3,(H,15,21)
InChIKeyAQSOZPOYHTZPSH-UHFFFAOYSA-N
XLogP1.92
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.64
LogP ≤ 51.92
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

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19529471
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]acetamide
CID 19529721
N-[3-(4-chloropyrazol-1-yl)propyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 19525923
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide
CID 19529803
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19327986
N-[3-(4-chloropyrazol-1-yl)propyl]-2-(5-methylpyrazol-1-yl)acetamide
CID 19522915
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516064
2-(5-methyl-4-nitropyrazol-1-yl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19328071
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19529690
N-[3-(4-chloropyrazol-1-yl)propyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519261
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19529556
N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19283446

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide (CID 19529747) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)NCCCn1cc(Cl)cn1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide?
The InChIKey is AQSOZPOYHTZPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN6O3/c1-8-11(13)12(20(22)23)17-19(8)7-10(21)15-3-2-4-18-6-9(14)5-16-18/h5-6H,2-4,7H2,1H3,(H,15,21).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide has a molecular weight of 405.64 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide is sourced from PubChem (CID 19529747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).