ethane;N-[2-[(1-phenylpyrazol-3-yl)oxymethyl]phenyl]hydroxylamine

C22H33N3O2 — CID 159074793

IUPACethane;N-[2-[(1-phenylpyrazol-3-yl)oxymethyl]phenyl]hydroxylamine
SMILESCC.CC.CC.ONc1ccccc1COc1ccn(-c2ccccc2)n1
InChIInChI=1S/C16H15N3O2.3C2H6/c20-18-15-9-5-4-6-13(15)12-21-16-10-11-19(17-16)14-7-2-1-3-8-14;3*1-2/h1-11,18,20H,12H2;3*1-2H3
InChIKeyKACOJMXIUFWCKN-UHFFFAOYSA-N
MW371.53 g/mol
LogP6.33
Rot. Bonds5

About ethane;N-[2-[(1-phenylpyrazol-3-yl)oxymethyl]phenyl]hydroxylamine

ethane;N-[2-[(1-phenylpyrazol-3-yl)oxymethyl]phenyl]hydroxylamine (PubChem CID 159074793) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is ethane;N-[2-[(1-phenylpyrazol-3-yl)oxymethyl]phenyl]hydroxylamine.

Molecular Properties

Compound Nameethane;N-[2-[(1-phenylpyrazol-3-yl)oxymethyl]phenyl]hydroxylamine
PubChem CID159074793
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Nameethane;N-[2-[(1-phenylpyrazol-3-yl)oxymethyl]phenyl]hydroxylamine
SMILESCC.CC.CC.ONc1ccccc1COc1ccn(-c2ccccc2)n1
InChIInChI=1S/C16H15N3O2.3C2H6/c20-18-15-9-5-4-6-13(15)12-21-16-10-11-19(17-16)14-7-2-1-3-8-14;3*1-2/h1-11,18,20H,12H2;3*1-2H3
InChIKeyKACOJMXIUFWCKN-UHFFFAOYSA-N
XLogP6.33
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.53
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-bromophenyl)methoxy]-1-(4-chlorophenyl)pyrazole
CID 67042683
N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-phenylhydroxylamine
CID 172560765
2-(1-phenylpyrazol-3-yl)oxy-N-propan-2-ylacetamide
CID 100820004
methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CID 6422843
1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxy-3-methylurea
CID 142124179
N-butan-2-yl-2-(1-phenylpyrazol-3-yl)oxyacetamide
CID 171133241
1-phenyl-3-propan-2-yloxypyrazole
CID 176705910
N-(5-methyl-2-pyridinyl)-2-(1-phenylpyrazol-3-yl)oxyacetamide
CID 100820011
methyl 2-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-3-(fluoromethoxy)prop-2-enoate
CID 72971600
N-(3-hydroxypropyl)-2-(1-phenylpyrazol-3-yl)oxyacetamide
CID 100820014
2-(1-phenylpyrazol-3-yl)oxy-N-prop-2-enylacetamide
CID 100820037
(2R)-N-benzyl-2-(1-phenylpyrazol-3-yl)oxypropanamide
CID 100819911

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-[(1-phenylpyrazol-3-yl)oxymethyl]phenyl]hydroxylamine?
The IUPAC name of ethane;N-[2-[(1-phenylpyrazol-3-yl)oxymethyl]phenyl]hydroxylamine (CID 159074793) is ethane;N-[2-[(1-phenylpyrazol-3-yl)oxymethyl]phenyl]hydroxylamine.
What is the SMILES notation for ethane;N-[2-[(1-phenylpyrazol-3-yl)oxymethyl]phenyl]hydroxylamine?
The canonical SMILES for ethane;N-[2-[(1-phenylpyrazol-3-yl)oxymethyl]phenyl]hydroxylamine is CC.CC.CC.ONc1ccccc1COc1ccn(-c2ccccc2)n1.
What is the InChIKey of ethane;N-[2-[(1-phenylpyrazol-3-yl)oxymethyl]phenyl]hydroxylamine?
The InChIKey is KACOJMXIUFWCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2.3C2H6/c20-18-15-9-5-4-6-13(15)12-21-16-10-11-19(17-16)14-7-2-1-3-8-14;3*1-2/h1-11,18,20H,12H2;3*1-2H3.
What are the key properties of ethane;N-[2-[(1-phenylpyrazol-3-yl)oxymethyl]phenyl]hydroxylamine?
ethane;N-[2-[(1-phenylpyrazol-3-yl)oxymethyl]phenyl]hydroxylamine has a molecular weight of 371.53 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-[(1-phenylpyrazol-3-yl)oxymethyl]phenyl]hydroxylamine is sourced from PubChem (CID 159074793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).