N-aminohydroxylamine;3,6-difluoro-2-(1H-pyrazol-5-yl)pyridine;(E)-1-(3,6-difluoro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one

C18H19F4N7O2 — CID 159206678

IUPACN-aminohydroxylamine;3,6-difluoro-2-(1H-pyrazol-5-yl)pyridine;(E)-1-(3,6-difluoro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1nc(F)ccc1F.Fc1ccc(F)c(-c2ccn[nH]2)n1.NNO
InChIInChI=1S/C10H10F2N2O.C8H5F2N3.H4N2O/c1-14(2)6-5-8(15)10-7(11)3-4-9(12)13-10;9-5-1-2-7(10)12-8(5)6-3-4-11-13-6;1-2-3/h3-6H,1-2H3;1-4H,(H,11,13);2-3H,1H2/b6-5+;;
InChIKeyKPYZJAFCBBLLGJ-TXOOBNKBSA-N
MW441.39 g/mol
LogP2.21
Rot. Bonds4

About N-aminohydroxylamine;3,6-difluoro-2-(1H-pyrazol-5-yl)pyridine;(E)-1-(3,6-difluoro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one

N-aminohydroxylamine;3,6-difluoro-2-(1H-pyrazol-5-yl)pyridine;(E)-1-(3,6-difluoro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 159206678) has the molecular formula C18H19F4N7O2 and a molecular weight of 441.39 g/mol. Its IUPAC name is N-aminohydroxylamine;3,6-difluoro-2-(1H-pyrazol-5-yl)pyridine;(E)-1-(3,6-difluoro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound NameN-aminohydroxylamine;3,6-difluoro-2-(1H-pyrazol-5-yl)pyridine;(E)-1-(3,6-difluoro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID159206678
Molecular FormulaC18H19F4N7O2
Molecular Weight441.39 g/mol
Exact Mass441.15
IUPAC NameN-aminohydroxylamine;3,6-difluoro-2-(1H-pyrazol-5-yl)pyridine;(E)-1-(3,6-difluoro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1nc(F)ccc1F.Fc1ccc(F)c(-c2ccn[nH]2)n1.NNO
InChIInChI=1S/C10H10F2N2O.C8H5F2N3.H4N2O/c1-14(2)6-5-8(15)10-7(11)3-4-9(12)13-10;9-5-1-2-7(10)12-8(5)6-3-4-11-13-6;1-2-3/h3-6H,1-2H3;1-4H,(H,11,13);2-3H,1H2/b6-5+;;
InChIKeyKPYZJAFCBBLLGJ-TXOOBNKBSA-N
XLogP2.21
TPSA133.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-aminohydroxylamine;3,6-difluoro-2-(1H-pyrazol-5-yl)pyridine;(E)-1-(3,6-difluoro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of N-aminohydroxylamine;3,6-difluoro-2-(1H-pyrazol-5-yl)pyridine;(E)-1-(3,6-difluoro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one (CID 159206678) is N-aminohydroxylamine;3,6-difluoro-2-(1H-pyrazol-5-yl)pyridine;(E)-1-(3,6-difluoro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for N-aminohydroxylamine;3,6-difluoro-2-(1H-pyrazol-5-yl)pyridine;(E)-1-(3,6-difluoro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for N-aminohydroxylamine;3,6-difluoro-2-(1H-pyrazol-5-yl)pyridine;(E)-1-(3,6-difluoro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1nc(F)ccc1F.Fc1ccc(F)c(-c2ccn[nH]2)n1.NNO.
What is the InChIKey of N-aminohydroxylamine;3,6-difluoro-2-(1H-pyrazol-5-yl)pyridine;(E)-1-(3,6-difluoro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is KPYZJAFCBBLLGJ-TXOOBNKBSA-N. The full InChI is InChI=1S/C10H10F2N2O.C8H5F2N3.H4N2O/c1-14(2)6-5-8(15)10-7(11)3-4-9(12)13-10;9-5-1-2-7(10)12-8(5)6-3-4-11-13-6;1-2-3/h3-6H,1-2H3;1-4H,(H,11,13);2-3H,1H2/b6-5+;;.
What are the key properties of N-aminohydroxylamine;3,6-difluoro-2-(1H-pyrazol-5-yl)pyridine;(E)-1-(3,6-difluoro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one?
N-aminohydroxylamine;3,6-difluoro-2-(1H-pyrazol-5-yl)pyridine;(E)-1-(3,6-difluoro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 441.39 g/mol, XLogP of 2.21, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-aminohydroxylamine;3,6-difluoro-2-(1H-pyrazol-5-yl)pyridine;(E)-1-(3,6-difluoro-2-pyridinyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 159206678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).