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

C12H15BrN6O4 — CID 19529803

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide
SMILESCCOCn1cc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cn1
InChIInChI=1S/C12H15BrN6O4/c1-3-23-7-17-5-9(4-14-17)15-10(20)6-18-8(2)11(13)12(16-18)19(21)22/h4-5H,3,6-7H2,1-2H3,(H,15,20)
InChIKeyNKIPKSPIXNSALI-UHFFFAOYSA-N
MW387.19 g/mol
LogP1.69
Rot. Bonds7

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide (PubChem CID 19529803) has the molecular formula C12H15BrN6O4 and a molecular weight of 387.19 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide
PubChem CID19529803
Molecular FormulaC12H15BrN6O4
Molecular Weight387.19 g/mol
Exact Mass386.03
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide
SMILESCCOCn1cc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cn1
InChIInChI=1S/C12H15BrN6O4/c1-3-23-7-17-5-9(4-14-17)15-10(20)6-18-8(2)11(13)12(16-18)19(21)22/h4-5H,3,6-7H2,1-2H3,(H,15,20)
InChIKeyNKIPKSPIXNSALI-UHFFFAOYSA-N
XLogP1.69
TPSA117.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.19
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(ethoxymethyl)pyrazol-4-yl]-2-(3-methyl-5-nitropyrazol-1-yl)acetamide
CID 19530708
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide
CID 19529510
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19529690
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide
CID 19516744
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19529747
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19515876
3-(4-bromo-3-methylpyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]propanamide
CID 19565773
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19522054
2-(4-chloropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide
CID 19525078
2-[2-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485687
4-bromo-N-[1-(ethoxymethyl)pyrazol-4-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266362
N-[3-[[2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]phenyl]-2-ethylpyrazole-3-carboxamide
CID 19529749

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide (CID 19529803) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide is CCOCn1cc(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)cn1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide?
The InChIKey is NKIPKSPIXNSALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6O4/c1-3-23-7-17-5-9(4-14-17)15-10(20)6-18-8(2)11(13)12(16-18)19(21)22/h4-5H,3,6-7H2,1-2H3,(H,15,20).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide has a molecular weight of 387.19 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-(ethoxymethyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 19529803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).