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

C12H15ClN6O3 — CID 19331347

IUPACN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCCn1cc(Cl)c(CNC(=O)Cn2ncc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C12H15ClN6O3/c1-3-17-6-9(13)10(16-17)4-14-12(20)7-18-8(2)11(5-15-18)19(21)22/h5-6H,3-4,7H2,1-2H3,(H,14,20)
InChIKeyNCNUAAJHSXHOQM-UHFFFAOYSA-N
MW326.74 g/mol
LogP1.29
Rot. Bonds6

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

N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 19331347) has the molecular formula C12H15ClN6O3 and a molecular weight of 326.74 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
PubChem CID19331347
Molecular FormulaC12H15ClN6O3
Molecular Weight326.74 g/mol
Exact Mass326.09
IUPAC NameN-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
SMILESCCn1cc(Cl)c(CNC(=O)Cn2ncc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C12H15ClN6O3/c1-3-17-6-9(13)10(16-17)4-14-12(20)7-18-8(2)11(5-15-18)19(21)22/h5-6H,3-4,7H2,1-2H3,(H,14,20)
InChIKeyNCNUAAJHSXHOQM-UHFFFAOYSA-N
XLogP1.29
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 51.29
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-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19331359
1-ethyl-4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19522625
2-(5-methyl-4-nitropyrazol-1-yl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19328071
4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]butanoyl chloride
CID 19522471
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19333218
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 19333052
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19536077
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]propanamide
CID 19331361
2-(benzotriazol-1-yl)-N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]acetamide
CID 19331301
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522682
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19296655
N-cyclohexyl-1-ethyl-4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxamide
CID 19585684

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide (CID 19331347) is N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide is CCn1cc(Cl)c(CNC(=O)Cn2ncc([N+](=O)[O-])c2C)n1.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is NCNUAAJHSXHOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6O3/c1-3-17-6-9(13)10(16-17)4-14-12(20)7-18-8(2)11(5-15-18)19(21)22/h5-6H,3-4,7H2,1-2H3,(H,14,20).
What are the key properties of N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide?
N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 326.74 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19331347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).