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Isocarboxazid

C12H13N3O2 — CID 3759

💊View drug profile → isocarboxazid

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide
SMILESCc1cc(C(=O)NNCc2ccccc2)no1
InChIInChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)
InChIKeyXKFPYPQQHFEXRZ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.42
Rot. Bonds4

About Isocarboxazid

Isocarboxazid (PubChem CID 3759) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide.

Molecular Properties

Compound NameIsocarboxazid
PubChem CID3759
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC NameN'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide
SMILESCc1cc(C(=O)NNCc2ccccc2)no1
InChIInChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)
InChIKeyXKFPYPQQHFEXRZ-UHFFFAOYSA-N
XLogP1.42
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-phenyl-6H,7H-(1,2)oxazolo(3,4-d)pyridazin-7-one
CID 28482
N'-(2-fluorophenyl)-5-methyl-3-isoxazolecarbohydrazide
CID 2812147
N-benzyl-2-[(5-methyl-3-isoxazolyl)carbonyl]hydrazinecarbothioamide
CID 840953
N'-(4-chlorobenzoyl)-5-methyl-3-isoxazolecarbohydrazide
CID 2744352
5-(tert-butyl)-N'-[4-(trifluoromethyl)benzoyl]-3-isoxazolecarbohydrazide
CID 2744592
N'-(2,4-dimethylphenyl)-5-methyl-3-isoxazolecarbohydrazide
CID 2812367
N'-(3,4-dimethylphenyl)-5-methyl-3-isoxazolecarbohydrazide
CID 2812483
N'-(4-chlorophenyl)-5-methyl-3-isoxazolecarbohydrazide
CID 2812574
N'-(2,4-difluorophenyl)-5-methyl-3-isoxazolecarbohydrazide
CID 2812872
5-methyl-N-(4-methylphenyl)-3-isoxazolecarboxamide
CID 3236095
5-(2-benzamidoethyl)-N-hydroxy-1,2-oxazole-3-carboxamide
CID 135348856

Frequently Asked Questions

What is the IUPAC name of Isocarboxazid?
The IUPAC name of Isocarboxazid (CID 3759) is N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide.
What is the SMILES notation for Isocarboxazid?
The canonical SMILES for Isocarboxazid is Cc1cc(C(=O)NNCc2ccccc2)no1.
What is the InChIKey of Isocarboxazid?
The InChIKey is XKFPYPQQHFEXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16).
What are the key properties of Isocarboxazid?
Isocarboxazid has a molecular weight of 231.25 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Isocarboxazid is sourced from PubChem (CID 3759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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