(NE)-N-[[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine

C12H10F3N3O2 — CID 139080866

IUPAC(NE)-N-[[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
SMILESCn1nc(C(F)(F)F)c(/C=N/O)c1Oc1ccccc1
InChIInChI=1S/C12H10F3N3O2/c1-18-11(20-8-5-3-2-4-6-8)9(7-16-19)10(17-18)12(13,14)15/h2-7,19H,1H3/b16-7+
InChIKeyANCSGGGVTDNTGX-FRKPEAEDSA-N
MW285.22 g/mol
LogP3.04
Rot. Bonds3

About (NE)-N-[[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine

(NE)-N-[[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 139080866) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.22 g/mol. Its IUPAC name is (NE)-N-[[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
PubChem CID139080866
Molecular FormulaC12H10F3N3O2
Molecular Weight285.22 g/mol
Exact Mass285.07
IUPAC Name(NE)-N-[[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
SMILESCn1nc(C(F)(F)F)c(/C=N/O)c1Oc1ccccc1
InChIInChI=1S/C12H10F3N3O2/c1-18-11(20-8-5-3-2-4-6-8)9(7-16-19)10(17-18)12(13,14)15/h2-7,19H,1H3/b16-7+
InChIKeyANCSGGGVTDNTGX-FRKPEAEDSA-N
XLogP3.04
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-Dimethyl-5-phenoxypyrazole-4-carbonitrile
CID 682833
N-((1,3-Dimethyl-5-phenoxy-1H-pyrazol-4-yl)methylidene)hydroxylamine
CID 682832
[1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazol-4-yl]methyl acetate
CID 1478765
{1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazol-4-yl}methyl acetate
CID 1478798
{1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazol-4-yl}methyl propionate
CID 1478799
(E)-1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
CID 155546005
(E)-1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-propylthiadiazol-5-yl)methoxy]methanimine
CID 155549532
(E)-1-[5-(3,5-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[(4-methylthiadiazol-5-yl)methoxy]methanimine
CID 155562068
[5-(4-Chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
CID 2773826
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carbonitrile
CID 3794537
(E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[(4-methylphenyl)methoxy]methanimine
CID 14300832
(E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine
CID 14300833

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine (CID 139080866) is (NE)-N-[[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine is Cn1nc(C(F)(F)F)c(/C=N/O)c1Oc1ccccc1.
What is the InChIKey of (NE)-N-[[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is ANCSGGGVTDNTGX-FRKPEAEDSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-18-11(20-8-5-3-2-4-6-8)9(7-16-19)10(17-18)12(13,14)15/h2-7,19H,1H3/b16-7+.
What are the key properties of (NE)-N-[[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
(NE)-N-[[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 285.22 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 139080866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).