2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide

C13H17ClN6O3 — CID 753115

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCc1nn(C)cc1CN(C)C(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C13H17ClN6O3/c1-8-10(6-18(4)15-8)5-17(3)11(21)7-19-9(2)12(14)13(16-19)20(22)23/h6H,5,7H2,1-4H3
InChIKeyUFNSRHPURVYJRJ-UHFFFAOYSA-N
MW340.77 g/mol
LogP1.45
Rot. Bonds5

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide (PubChem CID 753115) has the molecular formula C13H17ClN6O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
PubChem CID753115
Molecular FormulaC13H17ClN6O3
Molecular Weight340.77 g/mol
Exact Mass340.11
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCc1nn(C)cc1CN(C)C(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIInChI=1S/C13H17ClN6O3/c1-8-10(6-18(4)15-8)5-17(3)11(21)7-19-9(2)12(14)13(16-19)20(22)23/h6H,5,7H2,1-4H3
InChIKeyUFNSRHPURVYJRJ-UHFFFAOYSA-N
XLogP1.45
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 51.45
H-Bond Donors ≤ 50
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

4-chloro-3,5-dimethyl-1-[(3-nitro-1H-pyrazol-1-yl)acetyl]-1H-pyrazole
CID 5298135
4-chloro-3-nitro-5-methyl-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1H-pyrazole
CID 749630
4-chloro-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-nitro-1H-pyrazole
CID 17025940
2-(4-Chloro-3-nitro-1H-pyrazol-1-YL)-N'~1~-[(5-fluoro-1,3-dimethyl-1H-pyrazol-4-YL)methylene]acetohydrazide
CID 119055894
2-(4-chloro-3-nitropyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 124848192
2-(4-chloro-3-nitropyrazol-1-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 171130958
1-(4-chloro-1H-pyrazol-1-yl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethanone
CID 1508985
4-chloro-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitro-1H-pyrazole
CID 17025979
4-chloro-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-nitro-1H-pyrazole
CID 17025989
4-[(4-chloro-5-nitro-1H-pyrazol-1-yl)methyl]-1,3-dimethyl-1H-pyrazole
CID 17025997
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521521
4-chloro-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-nitro-1H-pyrazole
CID 19586099

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide (CID 753115) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide is Cc1nn(C)cc1CN(C)C(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
The InChIKey is UFNSRHPURVYJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O3/c1-8-10(6-18(4)15-8)5-17(3)11(21)7-19-9(2)12(14)13(16-19)20(22)23/h6H,5,7H2,1-4H3.
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide has a molecular weight of 340.77 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 753115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).