1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one

C12H19N3O3 — CID 82702460

IUPAC1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one
SMILESCCc1nn(CC(=O)C(C)C)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-5-9-12(15(17)18)10(6-2)14(13-9)7-11(16)8(3)4/h8H,5-7H2,1-4H3
InChIKeyPJENPYHBHUHIAF-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.14
Rot. Bonds6

About 1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one

1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one (PubChem CID 82702460) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one
PubChem CID82702460
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one
SMILESCCc1nn(CC(=O)C(C)C)c(CC)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-5-9-12(15(17)18)10(6-2)14(13-9)7-11(16)8(3)4/h8H,5-7H2,1-4H3
InChIKeyPJENPYHBHUHIAF-UHFFFAOYSA-N
XLogP2.14
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.14
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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Related Compounds

1-cyclopropyl-2-(3,5-diethyl-4-nitropyrazol-1-yl)ethanone
CID 82702620
4-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbut-2-enoic acid
CID 82702988
1-amino-3-(3,5-diethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 82702198
6-(3,5-diethyl-4-nitropyrazol-1-yl)hexane-1-thiol
CID 82702085
3-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 82702155
3-(3,5-diethyl-4-nitropyrazol-1-yl)-N-propan-2-ylpropan-1-amine
CID 82702935
methyl (Z)-4-(3,5-diethyl-4-nitropyrazol-1-yl)-2-methylbut-2-enoate
CID 82702110
2-(3,5-diethyl-4-nitropyrazol-1-yl)butanamide
CID 82702635
1-(azetidin-3-ylmethyl)-3,5-diethyl-4-nitropyrazole
CID 112745302
4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]piperidin-4-ol
CID 82702221
1-[2-(azetidin-3-yl)ethyl]-3,5-diethyl-4-nitropyrazole
CID 107391393
5-chloro-4-[(3,5-diethyl-4-nitropyrazol-1-yl)methyl]-1,3-dimethylpyrazole
CID 82692784

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one (CID 82702460) is 1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one is CCc1nn(CC(=O)C(C)C)c(CC)c1[N+](=O)[O-].
What is the InChIKey of 1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one?
The InChIKey is PJENPYHBHUHIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-5-9-12(15(17)18)10(6-2)14(13-9)7-11(16)8(3)4/h8H,5-7H2,1-4H3.
What are the key properties of 1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one?
1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one has a molecular weight of 253.30 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diethyl-4-nitropyrazol-1-yl)-3-methylbutan-2-one is sourced from PubChem (CID 82702460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).