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

C26H32ClF3N6O3 — CID 19297810

IUPAC2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)NCCCn4nc(C(F)(F)F)cc4C4CC4)(C3)C1)C2
InChIInChI=1S/C26H32ClF3N6O3/c1-15-22(27)23(36(38)39)33-35(15)25-11-16-7-17(12-25)10-24(9-16,14-25)13-21(37)31-5-2-6-34-19(18-3-4-18)8-20(32-34)26(28,29)30/h8,16-18H,2-7,9-14H2,1H3,(H,31,37)
InChIKeyYMFKIJDBRRYDJF-UHFFFAOYSA-N
MW569.03 g/mol
LogP5.74
Rot. Bonds9

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

2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide (PubChem CID 19297810) has the molecular formula C26H32ClF3N6O3 and a molecular weight of 569.03 g/mol. Its IUPAC name is 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
PubChem CID19297810
Molecular FormulaC26H32ClF3N6O3
Molecular Weight569.03 g/mol
Exact Mass568.22
IUPAC Name2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)NCCCn4nc(C(F)(F)F)cc4C4CC4)(C3)C1)C2
InChIInChI=1S/C26H32ClF3N6O3/c1-15-22(27)23(36(38)39)33-35(15)25-11-16-7-17(12-25)10-24(9-16,14-25)13-21(37)31-5-2-6-34-19(18-3-4-18)8-20(32-34)26(28,29)30/h8,16-18H,2-7,9-14H2,1H3,(H,31,37)
InChIKeyYMFKIJDBRRYDJF-UHFFFAOYSA-N
XLogP5.74
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.03
LogP ≤ 55.74
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-cyclopropyl-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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide (CID 19297810) is 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-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-cyclopropyl-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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide is Cc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)NCCCn4nc(C(F)(F)F)cc4C4CC4)(C3)C1)C2.
What is the InChIKey of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
The InChIKey is YMFKIJDBRRYDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClF3N6O3/c1-15-22(27)23(36(38)39)33-35(15)25-11-16-7-17(12-25)10-24(9-16,14-25)13-21(37)31-5-2-6-34-19(18-3-4-18)8-20(32-34)26(28,29)30/h8,16-18H,2-7,9-14H2,1H3,(H,31,37).
What are the key properties of 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide has a molecular weight of 569.03 g/mol, XLogP of 5.74, 9 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-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide is sourced from PubChem (CID 19297810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).