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

C25H30BrF3N6O3 — CID 19297808

IUPAC2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
SMILESO=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C25H30BrF3N6O3/c26-18-13-34(32-22(18)35(37)38)24-10-15-6-16(11-24)9-23(8-15,14-24)12-21(36)30-4-1-5-33-19(17-2-3-17)7-20(31-33)25(27,28)29/h7,13,15-17H,1-6,8-12,14H2,(H,30,36)
InChIKeyRUTOPYNNYZROKV-UHFFFAOYSA-N
MW599.45 g/mol
LogP5.54
Rot. Bonds9

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

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide (PubChem CID 19297808) has the molecular formula C25H30BrF3N6O3 and a molecular weight of 599.45 g/mol. Its IUPAC name is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
PubChem CID19297808
Molecular FormulaC25H30BrF3N6O3
Molecular Weight599.45 g/mol
Exact Mass598.15
IUPAC Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
SMILESO=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C25H30BrF3N6O3/c26-18-13-34(32-22(18)35(37)38)24-10-15-6-16(11-24)9-23(8-15,14-24)12-21(36)30-4-1-5-33-19(17-2-3-17)7-20(31-33)25(27,28)29/h7,13,15-17H,1-6,8-12,14H2,(H,30,36)
InChIKeyRUTOPYNNYZROKV-UHFFFAOYSA-N
XLogP5.54
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.45
LogP ≤ 55.54
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-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
The IUPAC name of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide (CID 19297808) is 2-[3-(4-bromo-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-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
The canonical SMILES for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide is O=C(CC12CC3CC(C1)CC(n1cc(Br)c([N+](=O)[O-])n1)(C3)C2)NCCCn1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
The InChIKey is RUTOPYNNYZROKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrF3N6O3/c26-18-13-34(32-22(18)35(37)38)24-10-15-6-16(11-24)9-23(8-15,14-24)12-21(36)30-4-1-5-33-19(17-2-3-17)7-20(31-33)25(27,28)29/h7,13,15-17H,1-6,8-12,14H2,(H,30,36).
What are the key properties of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide has a molecular weight of 599.45 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide is sourced from PubChem (CID 19297808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).