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

C12H14BrClN6O3 — CID 19529503

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCCn1ncc(Br)c1CNC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C12H14BrClN6O3/c1-3-18-9(8(13)4-16-18)5-15-10(21)6-19-7(2)11(14)12(17-19)20(22)23/h4H,3,5-6H2,1-2H3,(H,15,21)
InChIKeyGVSSFRVPPYKTPI-UHFFFAOYSA-N
MW405.64 g/mol
LogP2.05
Rot. Bonds6

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

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide (PubChem CID 19529503) has the molecular formula C12H14BrClN6O3 and a molecular weight of 405.64 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
PubChem CID19529503
Molecular FormulaC12H14BrClN6O3
Molecular Weight405.64 g/mol
Exact Mass404.00
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
SMILESCCn1ncc(Br)c1CNC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C12H14BrClN6O3/c1-3-18-9(8(13)4-16-18)5-15-10(21)6-19-7(2)11(14)12(17-19)20(22)23/h4H,3,5-6H2,1-2H3,(H,15,21)
InChIKeyGVSSFRVPPYKTPI-UHFFFAOYSA-N
XLogP2.05
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.64
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521433
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide
CID 19529447
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521721
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557935
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539255
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19529471
4-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19529522
N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749073
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide
CID 19529510
2-(benzotriazol-1-yl)-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]acetamide
CID 19323056
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19529747
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]acetamide
CID 19525481

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide (CID 19529503) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide is CCn1ncc(Br)c1CNC(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
The InChIKey is GVSSFRVPPYKTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN6O3/c1-3-18-9(8(13)4-16-18)5-15-10(21)6-19-7(2)11(14)12(17-19)20(22)23/h4H,3,5-6H2,1-2H3,(H,15,21).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide has a molecular weight of 405.64 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19529503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).