N-[1-(1-adamantyl)pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide

C18H22N6O3 — CID 4766167

IUPACN-[1-(1-adamantyl)pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C18H22N6O3/c25-17(11-22-10-15(9-19-22)24(26)27)20-16-1-2-23(21-16)18-6-12-3-13(7-18)5-14(4-12)8-18/h1-2,9-10,12-14H,3-8,11H2,(H,20,21,25)
InChIKeyDIEAZPWXGZYEBL-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.55
Rot. Bonds5

About N-[1-(1-adamantyl)pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide

N-[1-(1-adamantyl)pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 4766167) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-[1-(1-adamantyl)pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID4766167
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC NameN-[1-(1-adamantyl)pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C18H22N6O3/c25-17(11-22-10-15(9-19-22)24(26)27)20-16-1-2-23(21-16)18-6-12-3-13(7-18)5-14(4-12)8-18/h1-2,9-10,12-14H,3-8,11H2,(H,20,21,25)
InChIKeyDIEAZPWXGZYEBL-UHFFFAOYSA-N
XLogP2.55
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1-adamantyl)pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[1-(1-adamantyl)pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide (CID 4766167) is N-[1-(1-adamantyl)pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[1-(1-adamantyl)pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[1-(1-adamantyl)pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-[1-(1-adamantyl)pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is DIEAZPWXGZYEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c25-17(11-22-10-15(9-19-22)24(26)27)20-16-1-2-23(21-16)18-6-12-3-13(7-18)5-14(4-12)8-18/h1-2,9-10,12-14H,3-8,11H2,(H,20,21,25).
What are the key properties of N-[1-(1-adamantyl)pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[1-(1-adamantyl)pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 370.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 4766167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).