N-[[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine

C12H12FN3O2 — CID 57016257

IUPACN-[[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine
SMILESCc1nn(C)c(Oc2ccc(F)cc2)c1C=NO
InChIInChI=1S/C12H12FN3O2/c1-8-11(7-14-17)12(16(2)15-8)18-10-5-3-9(13)4-6-10/h3-7,17H,1-2H3
InChIKeyQEUKPADEIPNPOH-UHFFFAOYSA-N
MW249.25 g/mol
LogP2.47
Rot. Bonds3

About N-[[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine

N-[[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine (PubChem CID 57016257) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is N-[[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine
PubChem CID57016257
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC NameN-[[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine
SMILESCc1nn(C)c(Oc2ccc(F)cc2)c1C=NO
InChIInChI=1S/C12H12FN3O2/c1-8-11(7-14-17)12(16(2)15-8)18-10-5-3-9(13)4-6-10/h3-7,17H,1-2H3
InChIKeyQEUKPADEIPNPOH-UHFFFAOYSA-N
XLogP2.47
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 52.47
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 N-[[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine?
The IUPAC name of N-[[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine (CID 57016257) is N-[[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine?
The canonical SMILES for N-[[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine is Cc1nn(C)c(Oc2ccc(F)cc2)c1C=NO.
What is the InChIKey of N-[[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine?
The InChIKey is QEUKPADEIPNPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-8-11(7-14-17)12(16(2)15-8)18-10-5-3-9(13)4-6-10/h3-7,17H,1-2H3.
What are the key properties of N-[[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine?
N-[[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine has a molecular weight of 249.25 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 57016257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).