5-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)azaniumyl]phenyl]propan-2-yl]carbamoyl]-N-hydroxy-1-methylpyrazol-4-amine oxide

C14H19N5O7 — CID 163153463

IUPAC5-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)azaniumyl]phenyl]propan-2-yl]carbamoyl]-N-hydroxy-1-methylpyrazol-4-amine oxide
SMILESCn1ncc([NH+]([O-])O)c1C(=O)N[C@H](CO)[C@H](O)c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C14H19N5O7/c1-17-12(11(6-15-17)19(25)26)14(22)16-10(7-20)13(21)8-2-4-9(5-3-8)18(23)24/h2-6,10,13,18-21,23,25H,7H2,1H3,(H,16,22)/t10-,13-/m1/s1
InChIKeyOFMMLJZURNUKHH-ZWNOBZJWSA-N
MW369.33 g/mol
LogP-2.95
Rot. Bonds7

About 5-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)azaniumyl]phenyl]propan-2-yl]carbamoyl]-N-hydroxy-1-methylpyrazol-4-amine oxide

5-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)azaniumyl]phenyl]propan-2-yl]carbamoyl]-N-hydroxy-1-methylpyrazol-4-amine oxide (PubChem CID 163153463) has the molecular formula C14H19N5O7 and a molecular weight of 369.33 g/mol. Its IUPAC name is 5-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)azaniumyl]phenyl]propan-2-yl]carbamoyl]-N-hydroxy-1-methylpyrazol-4-amine oxide.

Molecular Properties

Compound Name5-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)azaniumyl]phenyl]propan-2-yl]carbamoyl]-N-hydroxy-1-methylpyrazol-4-amine oxide
PubChem CID163153463
Molecular FormulaC14H19N5O7
Molecular Weight369.33 g/mol
Exact Mass369.13
IUPAC Name5-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)azaniumyl]phenyl]propan-2-yl]carbamoyl]-N-hydroxy-1-methylpyrazol-4-amine oxide
SMILESCn1ncc([NH+]([O-])O)c1C(=O)N[C@H](CO)[C@H](O)c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C14H19N5O7/c1-17-12(11(6-15-17)19(25)26)14(22)16-10(7-20)13(21)8-2-4-9(5-3-8)18(23)24/h2-6,10,13,18-21,23,25H,7H2,1H3,(H,16,22)/t10-,13-/m1/s1
InChIKeyOFMMLJZURNUKHH-ZWNOBZJWSA-N
XLogP-2.95
TPSA182.84 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.33
LogP ≤ 5-2.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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 5-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)azaniumyl]phenyl]propan-2-yl]carbamoyl]-N-hydroxy-1-methylpyrazol-4-amine oxide?
The IUPAC name of 5-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)azaniumyl]phenyl]propan-2-yl]carbamoyl]-N-hydroxy-1-methylpyrazol-4-amine oxide (CID 163153463) is 5-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)azaniumyl]phenyl]propan-2-yl]carbamoyl]-N-hydroxy-1-methylpyrazol-4-amine oxide.
What is the SMILES notation for 5-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)azaniumyl]phenyl]propan-2-yl]carbamoyl]-N-hydroxy-1-methylpyrazol-4-amine oxide?
The canonical SMILES for 5-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)azaniumyl]phenyl]propan-2-yl]carbamoyl]-N-hydroxy-1-methylpyrazol-4-amine oxide is Cn1ncc([NH+]([O-])O)c1C(=O)N[C@H](CO)[C@H](O)c1ccc([NH+]([O-])O)cc1.
What is the InChIKey of 5-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)azaniumyl]phenyl]propan-2-yl]carbamoyl]-N-hydroxy-1-methylpyrazol-4-amine oxide?
The InChIKey is OFMMLJZURNUKHH-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H19N5O7/c1-17-12(11(6-15-17)19(25)26)14(22)16-10(7-20)13(21)8-2-4-9(5-3-8)18(23)24/h2-6,10,13,18-21,23,25H,7H2,1H3,(H,16,22)/t10-,13-/m1/s1.
What are the key properties of 5-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)azaniumyl]phenyl]propan-2-yl]carbamoyl]-N-hydroxy-1-methylpyrazol-4-amine oxide?
5-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)azaniumyl]phenyl]propan-2-yl]carbamoyl]-N-hydroxy-1-methylpyrazol-4-amine oxide has a molecular weight of 369.33 g/mol, XLogP of -2.95, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2R)-1,3-dihydroxy-1-[4-[hydroxy(oxido)azaniumyl]phenyl]propan-2-yl]carbamoyl]-N-hydroxy-1-methylpyrazol-4-amine oxide is sourced from PubChem (CID 163153463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).