2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide

C13H22N4O4 — CID 103770858

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide
SMILESCc1nn(CC(=O)NCC(O)CC(C)C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O4/c1-8(2)5-11(18)6-14-12(19)7-16-10(4)13(17(20)21)9(3)15-16/h8,11,18H,5-7H2,1-4H3,(H,14,19)
InChIKeyPRSLWJHEYBTMQI-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.93
Rot. Bonds7

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide (PubChem CID 103770858) 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-(2-hydroxy-4-methylpentyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide
PubChem CID103770858
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide
SMILESCc1nn(CC(=O)NCC(O)CC(C)C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O4/c1-8(2)5-11(18)6-14-12(19)7-16-10(4)13(17(20)21)9(3)15-16/h8,11,18H,5-7H2,1-4H3,(H,14,19)
InChIKeyPRSLWJHEYBTMQI-UHFFFAOYSA-N
XLogP0.93
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
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-nitropyrazol-1-yl)-N-(3-hydroxypropyl)acetamide
CID 43390149
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 19515868
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 51186563
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3,3-diphenylpropyl)acetamide
CID 2563974
(2S)-2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 61152462
2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]butanoic acid
CID 43469345
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-ethoxypropyl)acetamide
CID 19515867
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methyloxetan-3-yl)methyl]acetamide
CID 78956587
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 841675
1-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 60878381
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
N-[4-[[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 51332852

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide (CID 103770858) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide is Cc1nn(CC(=O)NCC(O)CC(C)C)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide?
The InChIKey is PRSLWJHEYBTMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-8(2)5-11(18)6-14-12(19)7-16-10(4)13(17(20)21)9(3)15-16/h8,11,18H,5-7H2,1-4H3,(H,14,19).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-hydroxy-4-methylpentyl)acetamide has a molecular weight of 298.34 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 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-(2-hydroxy-4-methylpentyl)acetamide is sourced from PubChem (CID 103770858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).