4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one

C26H34N6O4 — CID 118541987

IUPAC4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one
SMILESCC1=NN(C(C)C)C(=O)C1(NO)c1ccccc1.CC1=NN(C(C)C)C(=O)C1(NO)c1ccccc1
InChIInChI=1S/2C13H17N3O2/c2*1-9(2)16-12(17)13(15-18,10(3)14-16)11-7-5-4-6-8-11/h2*4-9,15,18H,1-3H3
InChIKeyOWPNBKCDGUNBDO-UHFFFAOYSA-N
MW494.60 g/mol
LogP2.97
Rot. Bonds6

About 4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one

4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one (PubChem CID 118541987) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is 4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one
PubChem CID118541987
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Name4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one
SMILESCC1=NN(C(C)C)C(=O)C1(NO)c1ccccc1.CC1=NN(C(C)C)C(=O)C1(NO)c1ccccc1
InChIInChI=1S/2C13H17N3O2/c2*1-9(2)16-12(17)13(15-18,10(3)14-16)11-7-5-4-6-8-11/h2*4-9,15,18H,1-3H3
InChIKeyOWPNBKCDGUNBDO-UHFFFAOYSA-N
XLogP2.97
TPSA129.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one?
The IUPAC name of 4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one (CID 118541987) is 4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one?
The canonical SMILES for 4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one is CC1=NN(C(C)C)C(=O)C1(NO)c1ccccc1.CC1=NN(C(C)C)C(=O)C1(NO)c1ccccc1.
What is the InChIKey of 4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one?
The InChIKey is OWPNBKCDGUNBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H17N3O2/c2*1-9(2)16-12(17)13(15-18,10(3)14-16)11-7-5-4-6-8-11/h2*4-9,15,18H,1-3H3.
What are the key properties of 4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one?
4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one has a molecular weight of 494.60 g/mol, XLogP of 2.97, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 118541987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).