ethane;(NE)-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydroxylamine

C14H16F3N3O2 — CID 144826650

IUPACethane;(NE)-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydroxylamine
SMILESCC.COc1nn(-c2ccc(C(F)(F)F)cc2)cc1/C=N/O
InChIInChI=1S/C12H10F3N3O2.C2H6/c1-20-11-8(6-16-19)7-18(17-11)10-4-2-9(3-5-10)12(13,14)15;1-2/h2-7,19H,1H3;1-2H3/b16-6+;
InChIKeyPXGLHGGLGDVLNM-FPUQOWELSA-N
MW315.30 g/mol
LogP3.73
Rot. Bonds3

About ethane;(NE)-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydroxylamine

ethane;(NE)-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 144826650) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is ethane;(NE)-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Nameethane;(NE)-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydroxylamine
PubChem CID144826650
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Nameethane;(NE)-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydroxylamine
SMILESCC.COc1nn(-c2ccc(C(F)(F)F)cc2)cc1/C=N/O
InChIInChI=1S/C12H10F3N3O2.C2H6/c1-20-11-8(6-16-19)7-18(17-11)10-4-2-9(3-5-10)12(13,14)15;1-2/h2-7,19H,1H3;1-2H3/b16-6+;
InChIKeyPXGLHGGLGDVLNM-FPUQOWELSA-N
XLogP3.73
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of ethane;(NE)-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of ethane;(NE)-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydroxylamine (CID 144826650) is ethane;(NE)-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for ethane;(NE)-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for ethane;(NE)-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydroxylamine is CC.COc1nn(-c2ccc(C(F)(F)F)cc2)cc1/C=N/O.
What is the InChIKey of ethane;(NE)-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is PXGLHGGLGDVLNM-FPUQOWELSA-N. The full InChI is InChI=1S/C12H10F3N3O2.C2H6/c1-20-11-8(6-16-19)7-18(17-11)10-4-2-9(3-5-10)12(13,14)15;1-2/h2-7,19H,1H3;1-2H3/b16-6+;.
What are the key properties of ethane;(NE)-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydroxylamine?
ethane;(NE)-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 315.30 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(NE)-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 144826650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).