N-[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(hydroxyamino)-4-oxobutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide

C21H21ClN4O5 — CID 89251538

IUPACN-[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(hydroxyamino)-4-oxobutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide
SMILESCC1=NN(c2ccc(C(=O)N[C@H](Cc3ccccc3Cl)[C@@H](O)C(=O)NO)cc2)C(=O)C1
InChIInChI=1S/C21H21ClN4O5/c1-12-10-18(27)26(24-12)15-8-6-13(7-9-15)20(29)23-17(19(28)21(30)25-31)11-14-4-2-3-5-16(14)22/h2-9,17,19,28,31H,10-11H2,1H3,(H,23,29)(H,25,30)/t17-,19-/m1/s1
InChIKeyGEXQLUZVFJLXJZ-IEBWSBKVSA-N
MW444.88 g/mol
LogP1.66
Rot. Bonds7

About N-[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(hydroxyamino)-4-oxobutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide

N-[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(hydroxyamino)-4-oxobutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide (PubChem CID 89251538) has the molecular formula C21H21ClN4O5 and a molecular weight of 444.88 g/mol. Its IUPAC name is N-[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(hydroxyamino)-4-oxobutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(hydroxyamino)-4-oxobutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide
PubChem CID89251538
Molecular FormulaC21H21ClN4O5
Molecular Weight444.88 g/mol
Exact Mass444.12
IUPAC NameN-[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(hydroxyamino)-4-oxobutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide
SMILESCC1=NN(c2ccc(C(=O)N[C@H](Cc3ccccc3Cl)[C@@H](O)C(=O)NO)cc2)C(=O)C1
InChIInChI=1S/C21H21ClN4O5/c1-12-10-18(27)26(24-12)15-8-6-13(7-9-15)20(29)23-17(19(28)21(30)25-31)11-14-4-2-3-5-16(14)22/h2-9,17,19,28,31H,10-11H2,1H3,(H,23,29)(H,25,30)/t17-,19-/m1/s1
InChIKeyGEXQLUZVFJLXJZ-IEBWSBKVSA-N
XLogP1.66
TPSA131.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 N-[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(hydroxyamino)-4-oxobutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide?
The IUPAC name of N-[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(hydroxyamino)-4-oxobutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide (CID 89251538) is N-[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(hydroxyamino)-4-oxobutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide.
What is the SMILES notation for N-[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(hydroxyamino)-4-oxobutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide?
The canonical SMILES for N-[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(hydroxyamino)-4-oxobutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide is CC1=NN(c2ccc(C(=O)N[C@H](Cc3ccccc3Cl)[C@@H](O)C(=O)NO)cc2)C(=O)C1.
What is the InChIKey of N-[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(hydroxyamino)-4-oxobutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide?
The InChIKey is GEXQLUZVFJLXJZ-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H21ClN4O5/c1-12-10-18(27)26(24-12)15-8-6-13(7-9-15)20(29)23-17(19(28)21(30)25-31)11-14-4-2-3-5-16(14)22/h2-9,17,19,28,31H,10-11H2,1H3,(H,23,29)(H,25,30)/t17-,19-/m1/s1.
What are the key properties of N-[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(hydroxyamino)-4-oxobutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide?
N-[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(hydroxyamino)-4-oxobutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide has a molecular weight of 444.88 g/mol, XLogP of 1.66, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-1-(2-chlorophenyl)-3-hydroxy-4-(hydroxyamino)-4-oxobutan-2-yl]-4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzamide is sourced from PubChem (CID 89251538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).