AK-968/41923258

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Basic information

CAS: 6301-30-0
Standard SMILES: O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1
InChIKey: VYYQZTZLQLVBJV-UHFFFAOYSA-N
Molecular formula: C21H13F5N6O3
Average molar mass: 492.4 g/mol
Monoisotopic mass: 492.09692911

Names & identifiers

Preferred name: AK-968/41923258
IUPAC: 3-[(4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide

Names & synonyms

6301-30-0DTXSID70411523AK-968/41923258RefChem:317929DTXCID803623753-({4-nitro-1H-pyrazol-1-yl}methyl)-N-[1-(2,3,4,5,6-pentafluorobenzyl)-1H-pyrazol-3-yl]benzamide3-[(4-nitro-1H-pyrazol-1-yl)methyl]-N-[1-(pentafluorobenzyl)-1H-pyrazol-3-yl]benzamide3-[(4-Nitro-1H-pyrazol-1-yl)methyl]-N-{1-[(pentafluorophenyl)methyl]-1H-pyrazol-3-yl}benzamideMLS0003246163-[(4-nitropyrazol-1-yl)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamideCHEMBL1461032HMS2464B22

Show more names

STL403235AKOS004001735SMR000160100

Database identifiers

CAS: 6301-30-0
PubChem CID: 5227218
DTXSID: DTXSID70411523
ChEMBL: CHEMBL1461032

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 111 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 10
Rotatable bonds: 6
Heavy atoms: 35
Formal charge: 0
Complexity: 749

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Compound notes

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