N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-nitropyrazol-1-yl)acetamide

C13H20N4O4 — CID 62527735

IUPACN-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCC1CCCC(CO)(NC(=O)Cn2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C13H20N4O4/c1-10-3-2-4-13(5-10,9-18)15-12(19)8-16-7-11(6-14-16)17(20)21/h6-7,10,18H,2-5,8-9H2,1H3,(H,15,19)
InChIKeyDGMWEJFWIVNQMY-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.85
Rot. Bonds5

About N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-nitropyrazol-1-yl)acetamide

N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 62527735) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID62527735
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC NameN-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCC1CCCC(CO)(NC(=O)Cn2cc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C13H20N4O4/c1-10-3-2-4-13(5-10,9-18)15-12(19)8-16-7-11(6-14-16)17(20)21/h6-7,10,18H,2-5,8-9H2,1H3,(H,15,19)
InChIKeyDGMWEJFWIVNQMY-UHFFFAOYSA-N
XLogP0.85
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.85
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-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-nitropyrazol-1-yl)acetamide (CID 62527735) is N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-nitropyrazol-1-yl)acetamide is CC1CCCC(CO)(NC(=O)Cn2cc([N+](=O)[O-])cn2)C1.
What is the InChIKey of N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is DGMWEJFWIVNQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-10-3-2-4-13(5-10,9-18)15-12(19)8-16-7-11(6-14-16)17(20)21/h6-7,10,18H,2-5,8-9H2,1H3,(H,15,19).
What are the key properties of N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 296.33 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 62527735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).