(NE)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylidene]hydroxylamine

C8H13N3O — CID 42962772

IUPAC(NE)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylidene]hydroxylamine
SMILESC/C(Cn1nc(C)cc1C)=N\O
InChIInChI=1S/C8H13N3O/c1-6-4-8(3)11(9-6)5-7(2)10-12/h4,12H,5H2,1-3H3/b10-7+
InChIKeySMSZXJUIBZVLLN-JXMROGBWSA-N
MW167.21 g/mol
LogP1.35
Rot. Bonds2

About (NE)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylidene]hydroxylamine

(NE)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylidene]hydroxylamine (PubChem CID 42962772) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is (NE)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylidene]hydroxylamine
PubChem CID42962772
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name(NE)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylidene]hydroxylamine
SMILESC/C(Cn1nc(C)cc1C)=N\O
InChIInChI=1S/C8H13N3O/c1-6-4-8(3)11(9-6)5-7(2)10-12/h4,12H,5H2,1-3H3/b10-7+
InChIKeySMSZXJUIBZVLLN-JXMROGBWSA-N
XLogP1.35
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,5-dimethylpyrazol-1-yl)propan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylidene]hydroxylamine (CID 42962772) is (NE)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylidene]hydroxylamine is C/C(Cn1nc(C)cc1C)=N\O.
What is the InChIKey of (NE)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylidene]hydroxylamine?
The InChIKey is SMSZXJUIBZVLLN-JXMROGBWSA-N. The full InChI is InChI=1S/C8H13N3O/c1-6-4-8(3)11(9-6)5-7(2)10-12/h4,12H,5H2,1-3H3/b10-7+.
What are the key properties of (NE)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylidene]hydroxylamine?
(NE)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylidene]hydroxylamine has a molecular weight of 167.21 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-ylidene]hydroxylamine is sourced from PubChem (CID 42962772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).