N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(3-nitropyrazol-1-yl)acetamide

C11H16N4O4 — CID 114630924

IUPACN-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(3-nitropyrazol-1-yl)acetamide
SMILESCC1(C)C(O)CC1NC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H16N4O4/c1-11(2)7(5-8(11)16)12-10(17)6-14-4-3-9(13-14)15(18)19/h3-4,7-8,16H,5-6H2,1-2H3,(H,12,17)
InChIKeyKKHKYFFRIMZYED-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.07
Rot. Bonds4

About N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(3-nitropyrazol-1-yl)acetamide

N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 114630924) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID114630924
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC NameN-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(3-nitropyrazol-1-yl)acetamide
SMILESCC1(C)C(O)CC1NC(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H16N4O4/c1-11(2)7(5-8(11)16)12-10(17)6-14-4-3-9(13-14)15(18)19/h3-4,7-8,16H,5-6H2,1-2H3,(H,12,17)
InChIKeyKKHKYFFRIMZYED-UHFFFAOYSA-N
XLogP0.07
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.07
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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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(3-nitropyrazol-1-yl)acetamide (CID 114630924) is N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(3-nitropyrazol-1-yl)acetamide is CC1(C)C(O)CC1NC(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is KKHKYFFRIMZYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-11(2)7(5-8(11)16)12-10(17)6-14-4-3-9(13-14)15(18)19/h3-4,7-8,16H,5-6H2,1-2H3,(H,12,17).
What are the key properties of N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(3-nitropyrazol-1-yl)acetamide?
N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 268.27 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2-dimethylcyclobutyl)-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 114630924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).