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

C25H31F3N6O3 — CID 19297809

IUPACN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
SMILESO=C(CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C25H31F3N6O3/c26-25(27,28)21-7-20(18-2-3-18)32(31-21)5-1-4-29-22(35)12-23-8-16-6-17(9-23)11-24(10-16,15-23)33-14-19(13-30-33)34(36)37/h7,13-14,16-18H,1-6,8-12,15H2,(H,29,35)
InChIKeyIQQVQNMMEQVVFZ-UHFFFAOYSA-N
MW520.56 g/mol
LogP4.78
Rot. Bonds9

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

N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (PubChem CID 19297809) has the molecular formula C25H31F3N6O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
PubChem CID19297809
Molecular FormulaC25H31F3N6O3
Molecular Weight520.56 g/mol
Exact Mass520.24
IUPAC NameN-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide
SMILESO=C(CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C25H31F3N6O3/c26-25(27,28)21-7-20(18-2-3-18)32(31-21)5-1-4-29-22(35)12-23-8-16-6-17(9-23)11-24(10-16,15-23)33-14-19(13-30-33)34(36)37/h7,13-14,16-18H,1-6,8-12,15H2,(H,29,35)
InChIKeyIQQVQNMMEQVVFZ-UHFFFAOYSA-N
XLogP4.78
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 54.78
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 N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The IUPAC name of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide (CID 19297809) is N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide.
What is the SMILES notation for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The canonical SMILES for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is O=C(CC12CC3CC(C1)CC(n1cc([N+](=O)[O-])cn1)(C3)C2)NCCCn1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The InChIKey is IQQVQNMMEQVVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O3/c26-25(27,28)21-7-20(18-2-3-18)32(31-21)5-1-4-29-22(35)12-23-8-16-6-17(9-23)11-24(10-16,15-23)33-14-19(13-30-33)34(36)37/h7,13-14,16-18H,1-6,8-12,15H2,(H,29,35).
What are the key properties of N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide?
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide has a molecular weight of 520.56 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-[3-(4-nitropyrazol-1-yl)-1-adamantyl]acetamide is sourced from PubChem (CID 19297809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).