N-(1-adamantyl)-1-methyl-4-nitropyrazole-3-carboxamide

C15H20N4O3 — CID 3889393

IUPACN-(1-adamantyl)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C15H20N4O3/c1-18-8-12(19(21)22)13(17-18)14(20)16-15-5-9-2-10(6-15)4-11(3-9)7-15/h8-11H,2-7H2,1H3,(H,16,20)
InChIKeyYZJLEACOFKASNZ-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.03
Rot. Bonds3

About N-(1-adamantyl)-1-methyl-4-nitropyrazole-3-carboxamide

N-(1-adamantyl)-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 3889393) 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-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID3889393
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC NameN-(1-adamantyl)-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C15H20N4O3/c1-18-8-12(19(21)22)13(17-18)14(20)16-15-5-9-2-10(6-15)4-11(3-9)7-15/h8-11H,2-7H2,1H3,(H,16,20)
InChIKeyYZJLEACOFKASNZ-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'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-1-methyl-4-nitropyrazole-3-carboxamide (CID 3889393) is N-(1-adamantyl)-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-(1-adamantyl)-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is YZJLEACOFKASNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-18-8-12(19(21)22)13(17-18)14(20)16-15-5-9-2-10(6-15)4-11(3-9)7-15/h8-11H,2-7H2,1H3,(H,16,20).
What are the key properties of N-(1-adamantyl)-1-methyl-4-nitropyrazole-3-carboxamide?
N-(1-adamantyl)-1-methyl-4-nitropyrazole-3-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-3-carboxamide is sourced from PubChem (CID 3889393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).