N'-hydroxy-3-methyl-4-(3-methylpyrazol-1-yl)benzenecarboximidamide

C12H14N4O — CID 76944627

IUPACN'-hydroxy-3-methyl-4-(3-methylpyrazol-1-yl)benzenecarboximidamide
SMILESCc1ccn(-c2ccc(C(N)=NO)cc2C)n1
InChIInChI=1S/C12H14N4O/c1-8-7-10(12(13)15-17)3-4-11(8)16-6-5-9(2)14-16/h3-7,17H,1-2H3,(H2,13,15)
InChIKeyLLDADWGZZFMWOP-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.58
Rot. Bonds2

About N'-hydroxy-3-methyl-4-(3-methylpyrazol-1-yl)benzenecarboximidamide

N'-hydroxy-3-methyl-4-(3-methylpyrazol-1-yl)benzenecarboximidamide (PubChem CID 76944627) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-4-(3-methylpyrazol-1-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-4-(3-methylpyrazol-1-yl)benzenecarboximidamide
PubChem CID76944627
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC NameN'-hydroxy-3-methyl-4-(3-methylpyrazol-1-yl)benzenecarboximidamide
SMILESCc1ccn(-c2ccc(C(N)=NO)cc2C)n1
InChIInChI=1S/C12H14N4O/c1-8-7-10(12(13)15-17)3-4-11(8)16-6-5-9(2)14-16/h3-7,17H,1-2H3,(H2,13,15)
InChIKeyLLDADWGZZFMWOP-UHFFFAOYSA-N
XLogP1.58
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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'-hydroxy-3-methyl-4-(3-methylpyrazol-1-yl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-methyl-4-(3-methylpyrazol-1-yl)benzenecarboximidamide (CID 76944627) is N'-hydroxy-3-methyl-4-(3-methylpyrazol-1-yl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-4-(3-methylpyrazol-1-yl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-methyl-4-(3-methylpyrazol-1-yl)benzenecarboximidamide is Cc1ccn(-c2ccc(C(N)=NO)cc2C)n1.
What is the InChIKey of N'-hydroxy-3-methyl-4-(3-methylpyrazol-1-yl)benzenecarboximidamide?
The InChIKey is LLDADWGZZFMWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-8-7-10(12(13)15-17)3-4-11(8)16-6-5-9(2)14-16/h3-7,17H,1-2H3,(H2,13,15).
What are the key properties of N'-hydroxy-3-methyl-4-(3-methylpyrazol-1-yl)benzenecarboximidamide?
N'-hydroxy-3-methyl-4-(3-methylpyrazol-1-yl)benzenecarboximidamide has a molecular weight of 230.27 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-4-(3-methylpyrazol-1-yl)benzenecarboximidamide is sourced from PubChem (CID 76944627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).