4-(hydroxyamino)-2,5-dimethyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)pyrazol-3-one

C14H18N4O3 — CID 123649713

IUPAC4-(hydroxyamino)-2,5-dimethyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)pyrazol-3-one
SMILESCC(=NOCc1ccccc1)C1(NO)C(=O)N(C)N=C1C
InChIInChI=1S/C14H18N4O3/c1-10-14(17-20,13(19)18(3)15-10)11(2)16-21-9-12-7-5-4-6-8-12/h4-8,17,20H,9H2,1-3H3
InChIKeyJHTFXKGEVCTHCJ-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.14
Rot. Bonds5

About 4-(hydroxyamino)-2,5-dimethyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)pyrazol-3-one

4-(hydroxyamino)-2,5-dimethyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)pyrazol-3-one (PubChem CID 123649713) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-(hydroxyamino)-2,5-dimethyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)pyrazol-3-one.

Molecular Properties

Compound Name4-(hydroxyamino)-2,5-dimethyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)pyrazol-3-one
PubChem CID123649713
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name4-(hydroxyamino)-2,5-dimethyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)pyrazol-3-one
SMILESCC(=NOCc1ccccc1)C1(NO)C(=O)N(C)N=C1C
InChIInChI=1S/C14H18N4O3/c1-10-14(17-20,13(19)18(3)15-10)11(2)16-21-9-12-7-5-4-6-8-12/h4-8,17,20H,9H2,1-3H3
InChIKeyJHTFXKGEVCTHCJ-UHFFFAOYSA-N
XLogP1.14
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 4-(hydroxyamino)-2,5-dimethyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)pyrazol-3-one?
The IUPAC name of 4-(hydroxyamino)-2,5-dimethyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)pyrazol-3-one (CID 123649713) is 4-(hydroxyamino)-2,5-dimethyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)pyrazol-3-one.
What is the SMILES notation for 4-(hydroxyamino)-2,5-dimethyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)pyrazol-3-one?
The canonical SMILES for 4-(hydroxyamino)-2,5-dimethyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)pyrazol-3-one is CC(=NOCc1ccccc1)C1(NO)C(=O)N(C)N=C1C.
What is the InChIKey of 4-(hydroxyamino)-2,5-dimethyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)pyrazol-3-one?
The InChIKey is JHTFXKGEVCTHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-10-14(17-20,13(19)18(3)15-10)11(2)16-21-9-12-7-5-4-6-8-12/h4-8,17,20H,9H2,1-3H3.
What are the key properties of 4-(hydroxyamino)-2,5-dimethyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)pyrazol-3-one?
4-(hydroxyamino)-2,5-dimethyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)pyrazol-3-one has a molecular weight of 290.32 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxyamino)-2,5-dimethyl-4-(C-methyl-N-phenylmethoxycarbonimidoyl)pyrazol-3-one is sourced from PubChem (CID 123649713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).