N-(1-adamantyl)-1-methyl-4-nitropyrazole-5-carboxamide

C15H20N4O3 — CID 3410075

IUPACN-(1-adamantyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20N4O3/c1-18-13(12(8-16-18)19(21)22)14(20)17-15-5-9-2-10(6-15)4-11(3-9)7-15/h8-11H,2-7H2,1H3,(H,17,20)
InChIKeyKWIKSIMHVGDBQU-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.03
Rot. Bonds3

About N-(1-adamantyl)-1-methyl-4-nitropyrazole-5-carboxamide

N-(1-adamantyl)-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 3410075) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-(1-adamantyl)-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID3410075
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC NameN-(1-adamantyl)-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20N4O3/c1-18-13(12(8-16-18)19(21)22)14(20)17-15-5-9-2-10(6-15)4-11(3-9)7-15/h8-11H,2-7H2,1H3,(H,17,20)
InChIKeyKWIKSIMHVGDBQU-UHFFFAOYSA-N
XLogP2.03
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(1-adamantyl)-1-methyl-4-nitropyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-methyl-4-nitropyrazole-5-carboxamide (CID 3410075) is N-(1-adamantyl)-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-methyl-4-nitropyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is KWIKSIMHVGDBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-18-13(12(8-16-18)19(21)22)14(20)17-15-5-9-2-10(6-15)4-11(3-9)7-15/h8-11H,2-7H2,1H3,(H,17,20).
What are the key properties of N-(1-adamantyl)-1-methyl-4-nitropyrazole-5-carboxamide?
N-(1-adamantyl)-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 304.35 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 3410075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).