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

C25H29BrClF3N6O3 — CID 19324063

IUPAC2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-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)c(Cl)c1C1CC1
InChIInChI=1S/C25H29BrClF3N6O3/c26-17-12-35(33-22(17)36(38)39)24-9-14-6-15(10-24)8-23(7-14,13-24)11-18(37)31-4-1-5-34-20(16-2-3-16)19(27)21(32-34)25(28,29)30/h12,14-16H,1-11,13H2,(H,31,37)
InChIKeySDBVJYIOUXPYMJ-UHFFFAOYSA-N
MW633.90 g/mol
LogP6.19
Rot. Bonds9

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

2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide (PubChem CID 19324063) has the molecular formula C25H29BrClF3N6O3 and a molecular weight of 633.90 g/mol. Its IUPAC name is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
PubChem CID19324063
Molecular FormulaC25H29BrClF3N6O3
Molecular Weight633.90 g/mol
Exact Mass632.11
IUPAC Name2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-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)c(Cl)c1C1CC1
InChIInChI=1S/C25H29BrClF3N6O3/c26-17-12-35(33-22(17)36(38)39)24-9-14-6-15(10-24)8-23(7-14,13-24)11-18(37)31-4-1-5-34-20(16-2-3-16)19(27)21(32-34)25(28,29)30/h12,14-16H,1-11,13H2,(H,31,37)
InChIKeySDBVJYIOUXPYMJ-UHFFFAOYSA-N
XLogP6.19
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.90
LogP ≤ 56.19
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-[4-chloro-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-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide (CID 19324063) is 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-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-[4-chloro-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-[4-chloro-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)c(Cl)c1C1CC1.
What is the InChIKey of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
The InChIKey is SDBVJYIOUXPYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrClF3N6O3/c26-17-12-35(33-22(17)36(38)39)24-9-14-6-15(10-24)8-23(7-14,13-24)11-18(37)31-4-1-5-34-20(16-2-3-16)19(27)21(32-34)25(28,29)30/h12,14-16H,1-11,13H2,(H,31,37).
What are the key properties of 2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide?
2-[3-(4-bromo-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide has a molecular weight of 633.90 g/mol, XLogP of 6.19, 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-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide is sourced from PubChem (CID 19324063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).