(NE)-N-[1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethylidene]hydroxylamine

C13H13F3N4O — CID 22014746

IUPAC(NE)-N-[1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1cnn(-c2cc(C(F)(F)F)cc(C)n2)c1C
InChIInChI=1S/C13H13F3N4O/c1-7-4-10(13(14,15)16)5-12(18-7)20-9(3)11(6-17-20)8(2)19-21/h4-6,21H,1-3H3/b19-8+
InChIKeyFENKZEIQARBTIG-UFWORHAWSA-N
MW298.27 g/mol
LogP3.10
Rot. Bonds2

About (NE)-N-[1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethylidene]hydroxylamine

(NE)-N-[1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethylidene]hydroxylamine (PubChem CID 22014746) has the molecular formula C13H13F3N4O and a molecular weight of 298.27 g/mol. Its IUPAC name is (NE)-N-[1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethylidene]hydroxylamine
PubChem CID22014746
Molecular FormulaC13H13F3N4O
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name(NE)-N-[1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1cnn(-c2cc(C(F)(F)F)cc(C)n2)c1C
InChIInChI=1S/C13H13F3N4O/c1-7-4-10(13(14,15)16)5-12(18-7)20-9(3)11(6-17-20)8(2)19-21/h4-6,21H,1-3H3/b19-8+
InChIKeyFENKZEIQARBTIG-UFWORHAWSA-N
XLogP3.10
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 53.10
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 (NE)-N-[1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethylidene]hydroxylamine (CID 22014746) is (NE)-N-[1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethylidene]hydroxylamine is C/C(=N\O)c1cnn(-c2cc(C(F)(F)F)cc(C)n2)c1C.
What is the InChIKey of (NE)-N-[1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethylidene]hydroxylamine?
The InChIKey is FENKZEIQARBTIG-UFWORHAWSA-N. The full InChI is InChI=1S/C13H13F3N4O/c1-7-4-10(13(14,15)16)5-12(18-7)20-9(3)11(6-17-20)8(2)19-21/h4-6,21H,1-3H3/b19-8+.
What are the key properties of (NE)-N-[1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethylidene]hydroxylamine?
(NE)-N-[1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethylidene]hydroxylamine has a molecular weight of 298.27 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[5-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]ethylidene]hydroxylamine is sourced from PubChem (CID 22014746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).