1-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone

C13H12ClN3O3 — CID 2341607

IUPAC1-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)c2ccccc2Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN3O3/c1-8-13(17(19)20)9(2)16(15-8)7-12(18)10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3
InChIKeyUITVJAJUEDURGU-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.94
Rot. Bonds4

About 1-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone

1-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone (PubChem CID 2341607) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
PubChem CID2341607
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name1-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)c2ccccc2Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN3O3/c1-8-13(17(19)20)9(2)16(15-8)7-12(18)10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3
InChIKeyUITVJAJUEDURGU-UHFFFAOYSA-N
XLogP2.94
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone (CID 2341607) is 1-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone is Cc1nn(CC(=O)c2ccccc2Cl)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The InChIKey is UITVJAJUEDURGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-8-13(17(19)20)9(2)16(15-8)7-12(18)10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
1-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone has a molecular weight of 293.71 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 2341607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).