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

C18H23F3N4O3 — CID 19524342

IUPACN-(1-adamantylmethyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23F3N4O3/c1-10-15(25(27)28)16(18(19,20)21)23-24(10)8-14(26)22-9-17-5-11-2-12(6-17)4-13(3-11)7-17/h11-13H,2-9H2,1H3,(H,22,26)
InChIKeyDNZBLOBWNDEEFX-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.45
Rot. Bonds5

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

N-(1-adamantylmethyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 19524342) has the molecular formula C18H23F3N4O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID19524342
Molecular FormulaC18H23F3N4O3
Molecular Weight400.40 g/mol
Exact Mass400.17
IUPAC NameN-(1-adamantylmethyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23F3N4O3/c1-10-15(25(27)28)16(18(19,20)21)23-24(10)8-14(26)22-9-17-5-11-2-12(6-17)4-13(3-11)7-17/h11-13H,2-9H2,1H3,(H,22,26)
InChIKeyDNZBLOBWNDEEFX-UHFFFAOYSA-N
XLogP3.45
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.45
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-adamantylmethyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 19524342) is N-(1-adamantylmethyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1CC(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is DNZBLOBWNDEEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O3/c1-10-15(25(27)28)16(18(19,20)21)23-24(10)8-14(26)22-9-17-5-11-2-12(6-17)4-13(3-11)7-17/h11-13H,2-9H2,1H3,(H,22,26).
What are the key properties of N-(1-adamantylmethyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-(1-adamantylmethyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 400.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 19524342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).