N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide

C12H13N3O4S — CID 126579759

IUPACN-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide
SMILESCSc1cccc(C(=O)NO)c1COc1ccn(O)n1
InChIInChI=1S/C12H13N3O4S/c1-20-10-4-2-3-8(12(16)14-17)9(10)7-19-11-5-6-15(18)13-11/h2-6,17-18H,7H2,1H3,(H,14,16)
InChIKeySJPNTDWXKPNXAQ-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.54
Rot. Bonds5

About N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide

N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide (PubChem CID 126579759) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide
PubChem CID126579759
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC NameN-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide
SMILESCSc1cccc(C(=O)NO)c1COc1ccn(O)n1
InChIInChI=1S/C12H13N3O4S/c1-20-10-4-2-3-8(12(16)14-17)9(10)7-19-11-5-6-15(18)13-11/h2-6,17-18H,7H2,1H3,(H,14,16)
InChIKeySJPNTDWXKPNXAQ-UHFFFAOYSA-N
XLogP1.54
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide
CID 126579668
N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzamide
CID 126580039
3-ethylsulfanyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579651
[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylphenyl] cyanate
CID 126576251
3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579440
methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate
CID 126575695
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate
CID 126579574
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
CID 126579823
N-chloro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide
CID 126579527
propyl 3-(fluoromethylsulfanyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoate
CID 126579572
3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
CID 126576153
3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzamide
CID 126579687

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide?
The IUPAC name of N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide (CID 126579759) is N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide.
What is the SMILES notation for N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide?
The canonical SMILES for N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide is CSc1cccc(C(=O)NO)c1COc1ccn(O)n1.
What is the InChIKey of N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide?
The InChIKey is SJPNTDWXKPNXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-20-10-4-2-3-8(12(16)14-17)9(10)7-19-11-5-6-15(18)13-11/h2-6,17-18H,7H2,1H3,(H,14,16).
What are the key properties of N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide?
N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide has a molecular weight of 295.32 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 N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide is sourced from PubChem (CID 126579759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).