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

C17H21F3N4O3 — CID 19524279

IUPACN-(2-adamantyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H21F3N4O3/c1-8-15(24(26)27)16(17(18,19)20)22-23(8)7-13(25)21-14-11-3-9-2-10(5-11)6-12(14)4-9/h9-12,14H,2-7H2,1H3,(H,21,25)
InChIKeyXWSCCXVVJXXOJB-UHFFFAOYSA-N
MW386.37 g/mol
LogP3.06
Rot. Bonds4

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

N-(2-adamantyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 19524279) has the molecular formula C17H21F3N4O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is N-(2-adamantyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-adamantyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID19524279
Molecular FormulaC17H21F3N4O3
Molecular Weight386.37 g/mol
Exact Mass386.16
IUPAC NameN-(2-adamantyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H21F3N4O3/c1-8-15(24(26)27)16(17(18,19)20)22-23(8)7-13(25)21-14-11-3-9-2-10(5-11)6-12(14)4-9/h9-12,14H,2-7H2,1H3,(H,21,25)
InChIKeyXWSCCXVVJXXOJB-UHFFFAOYSA-N
XLogP3.06
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 53.06
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-(2-adamantyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(2-adamantyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 19524279) is N-(2-adamantyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(2-adamantyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(2-adamantyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of N-(2-adamantyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is XWSCCXVVJXXOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O3/c1-8-15(24(26)27)16(17(18,19)20)22-23(8)7-13(25)21-14-11-3-9-2-10(5-11)6-12(14)4-9/h9-12,14H,2-7H2,1H3,(H,21,25).
What are the key properties of N-(2-adamantyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(2-adamantyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 386.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 19524279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).