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

C12H19N3O2 — CID 14998093

IUPAC(NE)-N-[(5-cyclohexyloxy-1,3-dimethylpyrazol-4-yl)methylidene]hydroxylamine
SMILESCc1nn(C)c(OC2CCCCC2)c1/C=N/O
InChIInChI=1S/C12H19N3O2/c1-9-11(8-13-16)12(15(2)14-9)17-10-6-4-3-5-7-10/h8,10,16H,3-7H2,1-2H3/b13-8+
InChIKeyDVGKKPYQAQOYRY-MDWZMJQESA-N
MW237.30 g/mol
LogP2.25
Rot. Bonds3

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

(NE)-N-[(5-cyclohexyloxy-1,3-dimethylpyrazol-4-yl)methylidene]hydroxylamine (PubChem CID 14998093) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is (NE)-N-[(5-cyclohexyloxy-1,3-dimethylpyrazol-4-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(5-cyclohexyloxy-1,3-dimethylpyrazol-4-yl)methylidene]hydroxylamine
PubChem CID14998093
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name(NE)-N-[(5-cyclohexyloxy-1,3-dimethylpyrazol-4-yl)methylidene]hydroxylamine
SMILESCc1nn(C)c(OC2CCCCC2)c1/C=N/O
InChIInChI=1S/C12H19N3O2/c1-9-11(8-13-16)12(15(2)14-9)17-10-6-4-3-5-7-10/h8,10,16H,3-7H2,1-2H3/b13-8+
InChIKeyDVGKKPYQAQOYRY-MDWZMJQESA-N
XLogP2.25
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.25
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-[(5-cyclohexyloxy-1,3-dimethylpyrazol-4-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(5-cyclohexyloxy-1,3-dimethylpyrazol-4-yl)methylidene]hydroxylamine (CID 14998093) is (NE)-N-[(5-cyclohexyloxy-1,3-dimethylpyrazol-4-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(5-cyclohexyloxy-1,3-dimethylpyrazol-4-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(5-cyclohexyloxy-1,3-dimethylpyrazol-4-yl)methylidene]hydroxylamine is Cc1nn(C)c(OC2CCCCC2)c1/C=N/O.
What is the InChIKey of (NE)-N-[(5-cyclohexyloxy-1,3-dimethylpyrazol-4-yl)methylidene]hydroxylamine?
The InChIKey is DVGKKPYQAQOYRY-MDWZMJQESA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9-11(8-13-16)12(15(2)14-9)17-10-6-4-3-5-7-10/h8,10,16H,3-7H2,1-2H3/b13-8+.
What are the key properties of (NE)-N-[(5-cyclohexyloxy-1,3-dimethylpyrazol-4-yl)methylidene]hydroxylamine?
(NE)-N-[(5-cyclohexyloxy-1,3-dimethylpyrazol-4-yl)methylidene]hydroxylamine has a molecular weight of 237.30 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(5-cyclohexyloxy-1,3-dimethylpyrazol-4-yl)methylidene]hydroxylamine is sourced from PubChem (CID 14998093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).