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

C24H30ClF3N6O3 — CID 19295708

IUPAC2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)CC12CC3CC(C1)CC(n1nc([N+](=O)[O-])c(Cl)c1C)(C3)C2
InChIInChI=1S/C24H30ClF3N6O3/c1-14-6-18(24(26,27)28)30-32(14)5-3-4-29-19(35)12-22-8-16-7-17(9-22)11-23(10-16,13-22)33-15(2)20(25)21(31-33)34(36)37/h6,16-17H,3-5,7-13H2,1-2H3,(H,29,35)
InChIKeyGGVFXDRSSJCBHJ-UHFFFAOYSA-N
MW542.99 g/mol
LogP5.17
Rot. Bonds8

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

2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide (PubChem CID 19295708) has the molecular formula C24H30ClF3N6O3 and a molecular weight of 542.99 g/mol. Its IUPAC name is 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
PubChem CID19295708
Molecular FormulaC24H30ClF3N6O3
Molecular Weight542.99 g/mol
Exact Mass542.20
IUPAC Name2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)CC12CC3CC(C1)CC(n1nc([N+](=O)[O-])c(Cl)c1C)(C3)C2
InChIInChI=1S/C24H30ClF3N6O3/c1-14-6-18(24(26,27)28)30-32(14)5-3-4-29-19(35)12-22-8-16-7-17(9-22)11-23(10-16,13-22)33-15(2)20(25)21(31-33)34(36)37/h6,16-17H,3-5,7-13H2,1-2H3,(H,29,35)
InChIKeyGGVFXDRSSJCBHJ-UHFFFAOYSA-N
XLogP5.17
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
The IUPAC name of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide (CID 19295708) is 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide.
What is the SMILES notation for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
The canonical SMILES for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide is Cc1cc(C(F)(F)F)nn1CCCNC(=O)CC12CC3CC(C1)CC(n1nc([N+](=O)[O-])c(Cl)c1C)(C3)C2.
What is the InChIKey of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
The InChIKey is GGVFXDRSSJCBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClF3N6O3/c1-14-6-18(24(26,27)28)30-32(14)5-3-4-29-19(35)12-22-8-16-7-17(9-22)11-23(10-16,13-22)33-15(2)20(25)21(31-33)34(36)37/h6,16-17H,3-5,7-13H2,1-2H3,(H,29,35).
What are the key properties of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide has a molecular weight of 542.99 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide is sourced from PubChem (CID 19295708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).