2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide

C12H18N4O4 — CID 2860085

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1nn(CC(=O)NCC2CCCO2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-8-12(16(18)19)9(2)15(14-8)7-11(17)13-6-10-4-3-5-20-10/h10H,3-7H2,1-2H3,(H,13,17)
InChIKeyAPSIVOSCQYQKRE-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.70
Rot. Bonds5

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 2860085) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2860085
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1nn(CC(=O)NCC2CCCO2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-8-12(16(18)19)9(2)15(14-8)7-11(17)13-6-10-4-3-5-20-10/h10H,3-7H2,1-2H3,(H,13,17)
InChIKeyAPSIVOSCQYQKRE-UHFFFAOYSA-N
XLogP0.70
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)propanamide
CID 2984724
N-cyclopentyl-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 9291211
2-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-N-(3-morpholin-4-yl-propyl)-acetamide
CID 3145049
4-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetyl)morpholine
CID 749623
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-isopropylacetamide
CID 1258999
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)acetamide
CID 1720543
Methyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]acetate
CID 2077906
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 5040743
2-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-N-(2-morpholin-4-yl-ethyl)-acetamide
CID 749080
4-[2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoyl]morpholine
CID 2983582
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-propylacetamide
CID 1730635
N-(butan-2-yl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
CID 16366167

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 2860085) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide is Cc1nn(CC(=O)NCC2CCCO2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is APSIVOSCQYQKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-8-12(16(18)19)9(2)15(14-8)7-11(17)13-6-10-4-3-5-20-10/h10H,3-7H2,1-2H3,(H,13,17).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 282.30 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 2860085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).