4-hydroxy-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide

C22H21N5O5 — CID 46657520

IUPAC4-hydroxy-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide
SMILESCC1Oc2ccccc2N(CCC(=O)NNC(=O)c2nn(-c3ccccc3)cc2O)C1=O
InChIInChI=1S/C22H21N5O5/c1-14-22(31)26(16-9-5-6-10-18(16)32-14)12-11-19(29)23-24-21(30)20-17(28)13-27(25-20)15-7-3-2-4-8-15/h2-10,13-14,28H,11-12H2,1H3,(H,23,29)(H,24,30)
InChIKeyALKUNRNIVXMFOI-UHFFFAOYSA-N
MW435.44 g/mol
LogP1.54
Rot. Bonds5

About 4-hydroxy-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide

4-hydroxy-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide (PubChem CID 46657520) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is 4-hydroxy-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide.

Molecular Properties

Compound Name4-hydroxy-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide
PubChem CID46657520
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Name4-hydroxy-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide
SMILESCC1Oc2ccccc2N(CCC(=O)NNC(=O)c2nn(-c3ccccc3)cc2O)C1=O
InChIInChI=1S/C22H21N5O5/c1-14-22(31)26(16-9-5-6-10-18(16)32-14)12-11-19(29)23-24-21(30)20-17(28)13-27(25-20)15-7-3-2-4-8-15/h2-10,13-14,28H,11-12H2,1H3,(H,23,29)(H,24,30)
InChIKeyALKUNRNIVXMFOI-UHFFFAOYSA-N
XLogP1.54
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N'-pentanoyl-1-phenylpyrazole-3-carbohydrazide
CID 17478623
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CID 55452688
(5R)-5-methyl-N'-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 25362820
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51081085
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CID 55451448
4-hydroxy-N'-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide
CID 46698413
4-hydroxy-N'-[2-[(4-methylphenyl)methylsulfanyl]acetyl]-1-phenylpyrazole-3-carbohydrazide
CID 46657426
4-hydroxy-N'-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoyl]-1-phenylpyrazole-3-carbohydrazide
CID 46657656
(2R)-3-methyl-2-[3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944204
(2R)-3-methyl-2-[3-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]butanoic acid
CID 92944206
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide?
The IUPAC name of 4-hydroxy-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide (CID 46657520) is 4-hydroxy-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide.
What is the SMILES notation for 4-hydroxy-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide?
The canonical SMILES for 4-hydroxy-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide is CC1Oc2ccccc2N(CCC(=O)NNC(=O)c2nn(-c3ccccc3)cc2O)C1=O.
What is the InChIKey of 4-hydroxy-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide?
The InChIKey is ALKUNRNIVXMFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-14-22(31)26(16-9-5-6-10-18(16)32-14)12-11-19(29)23-24-21(30)20-17(28)13-27(25-20)15-7-3-2-4-8-15/h2-10,13-14,28H,11-12H2,1H3,(H,23,29)(H,24,30).
What are the key properties of 4-hydroxy-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide?
4-hydroxy-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide has a molecular weight of 435.44 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N'-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1-phenylpyrazole-3-carbohydrazide is sourced from PubChem (CID 46657520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).