N-[1-(1-adamantyl)propyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C20H27F3N4O3 — CID 19524290

IUPACN-[1-(1-adamantyl)propyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCCC(NC(=O)Cn1nc(C(F)(F)F)c([N+](=O)[O-])c1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27F3N4O3/c1-3-15(19-7-12-4-13(8-19)6-14(5-12)9-19)24-16(28)10-26-11(2)17(27(29)30)18(25-26)20(21,22)23/h12-15H,3-10H2,1-2H3,(H,24,28)
InChIKeyWJBYMSZQXWBXEY-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.23
Rot. Bonds6

About N-[1-(1-adamantyl)propyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[1-(1-adamantyl)propyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 19524290) has the molecular formula C20H27F3N4O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID19524290
Molecular FormulaC20H27F3N4O3
Molecular Weight428.46 g/mol
Exact Mass428.20
IUPAC NameN-[1-(1-adamantyl)propyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCCC(NC(=O)Cn1nc(C(F)(F)F)c([N+](=O)[O-])c1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H27F3N4O3/c1-3-15(19-7-12-4-13(8-19)6-14(5-12)9-19)24-16(28)10-26-11(2)17(27(29)30)18(25-26)20(21,22)23/h12-15H,3-10H2,1-2H3,(H,24,28)
InChIKeyWJBYMSZQXWBXEY-UHFFFAOYSA-N
XLogP4.23
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.23
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-(1-adamantyl)propyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 19524290) is N-[1-(1-adamantyl)propyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is CCC(NC(=O)Cn1nc(C(F)(F)F)c([N+](=O)[O-])c1C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is WJBYMSZQXWBXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O3/c1-3-15(19-7-12-4-13(8-19)6-14(5-12)9-19)24-16(28)10-26-11(2)17(27(29)30)18(25-26)20(21,22)23/h12-15H,3-10H2,1-2H3,(H,24,28).
What are the key properties of N-[1-(1-adamantyl)propyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[1-(1-adamantyl)propyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 428.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 19524290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).