2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

C15H11F4N5O5 — CID 997721

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C15H11F4N5O5/c16-14(17)8-2-10(15(18)19)23(22-8)5-13(25)21-20-4-7-1-11-12(29-6-28-11)3-9(7)24(26)27/h1-4,14-15H,5-6H2,(H,21,25)
InChIKeyBFMLDWMOSXIRAR-UHFFFAOYSA-N
MW417.28 g/mol
LogP2.55
Rot. Bonds7

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (PubChem CID 997721) has the molecular formula C15H11F4N5O5 and a molecular weight of 417.28 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
PubChem CID997721
Molecular FormulaC15H11F4N5O5
Molecular Weight417.28 g/mol
Exact Mass417.07
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C15H11F4N5O5/c16-14(17)8-2-10(15(18)19)23(22-8)5-13(25)21-20-4-7-1-11-12(29-6-28-11)3-9(7)24(26)27/h1-4,14-15H,5-6H2,(H,21,25)
InChIKeyBFMLDWMOSXIRAR-UHFFFAOYSA-N
XLogP2.55
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide (CID 997721) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is O=C(Cn1nc(C(F)F)cc1C(F)F)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
The InChIKey is BFMLDWMOSXIRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N5O5/c16-14(17)8-2-10(15(18)19)23(22-8)5-13(25)21-20-4-7-1-11-12(29-6-28-11)3-9(7)24(26)27/h1-4,14-15H,5-6H2,(H,21,25).
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide?
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide has a molecular weight of 417.28 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide is sourced from PubChem (CID 997721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).