1-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone

C12H17N3O3 — CID 82702620

IUPAC1-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone
SMILESCCc1nn(CC(=O)C2CC2)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-3-9-12(15(17)18)10(4-2)14(13-9)7-11(16)8-5-6-8/h8H,3-7H2,1-2H3
InChIKeyKUNDRBGVAIFORX-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.90
Rot. Bonds6

About 1-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone

1-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone (PubChem CID 82702620) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone
PubChem CID82702620
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone
SMILESCCc1nn(CC(=O)C2CC2)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-3-9-12(15(17)18)10(4-2)14(13-9)7-11(16)8-5-6-8/h8H,3-7H2,1-2H3
InChIKeyKUNDRBGVAIFORX-UHFFFAOYSA-N
XLogP1.90
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.90
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-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone (CID 82702620) is 1-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone is CCc1nn(CC(=O)C2CC2)c(CC)c1[N+](=O)[O-].
What is the InChIKey of 1-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone?
The InChIKey is KUNDRBGVAIFORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-9-12(15(17)18)10(4-2)14(13-9)7-11(16)8-5-6-8/h8H,3-7H2,1-2H3.
What are the key properties of 1-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone?
1-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone has a molecular weight of 251.29 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 82702620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).