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

C6H6F3N3O — CID 143514937

IUPAC(NE)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
SMILESCn1cc(/C=N/O)c(C(F)(F)F)n1
InChIInChI=1S/C6H6F3N3O/c1-12-3-4(2-10-13)5(11-12)6(7,8)9/h2-3,13H,1H3/b10-2+
InChIKeyOPTIEBKDSCFBBS-WTDSWWLTSA-N
MW193.13 g/mol
LogP1.25
Rot. Bonds1

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

(NE)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 143514937) has the molecular formula C6H6F3N3O and a molecular weight of 193.13 g/mol. Its IUPAC name is (NE)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
PubChem CID143514937
Molecular FormulaC6H6F3N3O
Molecular Weight193.13 g/mol
Exact Mass193.05
IUPAC Name(NE)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
SMILESCn1cc(/C=N/O)c(C(F)(F)F)n1
InChIInChI=1S/C6H6F3N3O/c1-12-3-4(2-10-13)5(11-12)6(7,8)9/h2-3,13H,1H3/b10-2+
InChIKeyOPTIEBKDSCFBBS-WTDSWWLTSA-N
XLogP1.25
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-ethenyl-1-methyl-3-(trifluoromethyl)pyrazole
CID 90162148
1-methyl-3-(trifluoromethyl)pyrazole-4-thiol
CID 123615919
1-methyl-3-(trifluoromethyl)pyrazol-4-amine;hydrochloride
CID 75480753
4-chloro-1-methyl-3-(trifluoromethyl)pyrazole;ethane
CID 177147966
1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol
CID 148767484
ethane;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 156863648
[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] hydrogen carbonate
CID 67020523
1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]propan-2-ol
CID 83675743
[1-methyl-3-(trifluoromethyl)pyrazol-4-yl] carbamate
CID 68787226
N-[(1-methyl-4-propan-2-ylpyrazol-3-yl)methylidene]hydroxylamine
CID 161335621
1-methyl-4-(2-methylpropyl)-3-(trifluoromethyl)pyrazole
CID 146626732
[(E)-[4-(trifluoromethyl)phenyl]methylideneamino] 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 165177301

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine (CID 143514937) is (NE)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine is Cn1cc(/C=N/O)c(C(F)(F)F)n1.
What is the InChIKey of (NE)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is OPTIEBKDSCFBBS-WTDSWWLTSA-N. The full InChI is InChI=1S/C6H6F3N3O/c1-12-3-4(2-10-13)5(11-12)6(7,8)9/h2-3,13H,1H3/b10-2+.
What are the key properties of (NE)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine?
(NE)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 193.13 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 143514937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).