2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide

C13H22N4O4 — CID 19515868

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide
SMILESCc1nn(CC(=O)NCCCOC(C)C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O4/c1-9(2)21-7-5-6-14-12(18)8-16-11(4)13(17(19)20)10(3)15-16/h9H,5-8H2,1-4H3,(H,14,18)
InChIKeySJAXNFAELMJVHM-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.34
Rot. Bonds8

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 19515868) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide
PubChem CID19515868
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide
SMILESCc1nn(CC(=O)NCCCOC(C)C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O4/c1-9(2)21-7-5-6-14-12(18)8-16-11(4)13(17(19)20)10(3)15-16/h9H,5-8H2,1-4H3,(H,14,18)
InChIKeySJAXNFAELMJVHM-UHFFFAOYSA-N
XLogP1.34
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-2-methyl-N-(3-propan-2-yloxypropyl)propanamide
CID 19562358
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide
CID 19515867
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-hydroxypropyl)acetamide
CID 43390149
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 27681722
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19515769
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide
CID 2100313
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19327986
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide
CID 103770858
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3-diphenylpropyl)acetamide
CID 2563974
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(N-ethylanilino)propyl]acetamide
CID 17405209
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 19557901
6-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]hexanoic acid
CID 119220044

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide (CID 19515868) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide is Cc1nn(CC(=O)NCCCOC(C)C)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide?
The InChIKey is SJAXNFAELMJVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-9(2)21-7-5-6-14-12(18)8-16-11(4)13(17(19)20)10(3)15-16/h9H,5-8H2,1-4H3,(H,14,18).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 298.34 g/mol, XLogP of 1.34, 8 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-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 19515868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).