2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride

C7H8ClN3O3 — CID 83813704

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
SMILESCc1nn(CC(=O)Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H8ClN3O3/c1-4-7(11(13)14)5(2)10(9-4)3-6(8)12/h3H2,1-2H3
InChIKeyUXVOJUXUBJDFFK-UHFFFAOYSA-N
MW217.61 g/mol
LogP1.17
Rot. Bonds3

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride

2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride (PubChem CID 83813704) has the molecular formula C7H8ClN3O3 and a molecular weight of 217.61 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
PubChem CID83813704
Molecular FormulaC7H8ClN3O3
Molecular Weight217.61 g/mol
Exact Mass217.03
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
SMILESCc1nn(CC(=O)Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C7H8ClN3O3/c1-4-7(11(13)14)5(2)10(9-4)3-6(8)12/h3H2,1-2H3
InChIKeyUXVOJUXUBJDFFK-UHFFFAOYSA-N
XLogP1.17
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.61
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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

3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N'-hydroxyethanimidamide
CID 51852290
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 106671484
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-hydroxypropyl)acetamide
CID 43390149
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 749623
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 60878381
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8852227
N-(tert-butylcarbamoyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277722
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 112548180
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79382443

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride (CID 83813704) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride is Cc1nn(CC(=O)Cl)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride?
The InChIKey is UXVOJUXUBJDFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3O3/c1-4-7(11(13)14)5(2)10(9-4)3-6(8)12/h3H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride has a molecular weight of 217.61 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride is sourced from PubChem (CID 83813704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).