2-(4-bromophenyl)-4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-5-propan-2-ylpyrazol-3-one

C15H19BrN4O3 — CID 118538560

IUPAC2-(4-bromophenyl)-4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-5-propan-2-ylpyrazol-3-one
SMILESCON=C(C)C1(NO)C(=O)N(c2ccc(Br)cc2)N=C1C(C)C
InChIInChI=1S/C15H19BrN4O3/c1-9(2)13-15(19-22,10(3)18-23-4)14(21)20(17-13)12-7-5-11(16)6-8-12/h5-9,19,22H,1-4H3
InChIKeyCBOJMGISRFPBSX-UHFFFAOYSA-N
MW383.25 g/mol
LogP2.55
Rot. Bonds5

About 2-(4-bromophenyl)-4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-5-propan-2-ylpyrazol-3-one

2-(4-bromophenyl)-4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-5-propan-2-ylpyrazol-3-one (PubChem CID 118538560) has the molecular formula C15H19BrN4O3 and a molecular weight of 383.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-5-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-5-propan-2-ylpyrazol-3-one
PubChem CID118538560
Molecular FormulaC15H19BrN4O3
Molecular Weight383.25 g/mol
Exact Mass382.06
IUPAC Name2-(4-bromophenyl)-4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-5-propan-2-ylpyrazol-3-one
SMILESCON=C(C)C1(NO)C(=O)N(c2ccc(Br)cc2)N=C1C(C)C
InChIInChI=1S/C15H19BrN4O3/c1-9(2)13-15(19-22,10(3)18-23-4)14(21)20(17-13)12-7-5-11(16)6-8-12/h5-9,19,22H,1-4H3
InChIKeyCBOJMGISRFPBSX-UHFFFAOYSA-N
XLogP2.55
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 52.55
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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Related Compounds

2-(4-bromophenyl)-4-(hydroxyamino)-4-[(E)-N-methoxy-C-methylcarbonimidoyl]-5-propan-2-ylpyrazol-3-one
CID 140791545
1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea
CID 140883251
(2S)-2-(4-bromophenoxy)-N-(N-methoxy-C-methylcarbonimidoyl)propanamide
CID 164935392
3-(4-bromophenyl)-1-methyl-6-(4-methylphenyl)-2,3-diazaspiro[4.5]deca-1,6,9-triene-4,8-dione
CID 155550043
2-(4-bromophenyl)-5-methyl-4H-pyrazol-3-one
CID 1201017
[[1-(4-bromophenyl)-3,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
CID 129057186
methyl 3-acetyl-1-(4-bromophenyl)-2,4-dihydroxy-5-oxopyrrole-2-carboxylate
CID 4210131
1-(4-bromophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 4283336
1-(4-bromophenyl)-6-oxo-3-propan-2-ylpyridazine-4-carboxylic acid
CID 84611043
N-[(Z)-C-(4-bromophenyl)-N-methoxycarbonimidoyl]formamide
CID 171804973
methyl 1-(4-bromophenyl)-5-hydroxy-3-propan-2-yl-4,6-dihydropyrano[3,2-d]pyrazole-5-carboxylate
CID 178068275
tetramethyl (2S,3R)-4-(4-bromophenyl)-2-hydroxy-1-(4-methylphenyl)-3,4-dihydropyridine-2,3,5,6-tetracarboxylate
CID 53473279

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-5-propan-2-ylpyrazol-3-one?
The IUPAC name of 2-(4-bromophenyl)-4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-5-propan-2-ylpyrazol-3-one (CID 118538560) is 2-(4-bromophenyl)-4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-5-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-5-propan-2-ylpyrazol-3-one?
The canonical SMILES for 2-(4-bromophenyl)-4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-5-propan-2-ylpyrazol-3-one is CON=C(C)C1(NO)C(=O)N(c2ccc(Br)cc2)N=C1C(C)C.
What is the InChIKey of 2-(4-bromophenyl)-4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-5-propan-2-ylpyrazol-3-one?
The InChIKey is CBOJMGISRFPBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O3/c1-9(2)13-15(19-22,10(3)18-23-4)14(21)20(17-13)12-7-5-11(16)6-8-12/h5-9,19,22H,1-4H3.
What are the key properties of 2-(4-bromophenyl)-4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-5-propan-2-ylpyrazol-3-one?
2-(4-bromophenyl)-4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-5-propan-2-ylpyrazol-3-one has a molecular weight of 383.25 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-5-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 118538560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).