5-[benzyl(methyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide

C14H19N5O — CID 76952062

IUPAC5-[benzyl(methyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
SMILESCc1nn(C)c(N(C)Cc2ccccc2)c1C(N)=NO
InChIInChI=1S/C14H19N5O/c1-10-12(13(15)17-20)14(19(3)16-10)18(2)9-11-7-5-4-6-8-11/h4-8,20H,9H2,1-3H3,(H2,15,17)
InChIKeyAGUHGYMKDVAPDS-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.46
Rot. Bonds4

About 5-[benzyl(methyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide

5-[benzyl(methyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide (PubChem CID 76952062) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is 5-[benzyl(methyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-[benzyl(methyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
PubChem CID76952062
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name5-[benzyl(methyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
SMILESCc1nn(C)c(N(C)Cc2ccccc2)c1C(N)=NO
InChIInChI=1S/C14H19N5O/c1-10-12(13(15)17-20)14(19(3)16-10)18(2)9-11-7-5-4-6-8-11/h4-8,20H,9H2,1-3H3,(H2,15,17)
InChIKeyAGUHGYMKDVAPDS-UHFFFAOYSA-N
XLogP1.46
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[benzyl(methyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The IUPAC name of 5-[benzyl(methyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide (CID 76952062) is 5-[benzyl(methyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-[benzyl(methyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The canonical SMILES for 5-[benzyl(methyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide is Cc1nn(C)c(N(C)Cc2ccccc2)c1C(N)=NO.
What is the InChIKey of 5-[benzyl(methyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The InChIKey is AGUHGYMKDVAPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-10-12(13(15)17-20)14(19(3)16-10)18(2)9-11-7-5-4-6-8-11/h4-8,20H,9H2,1-3H3,(H2,15,17).
What are the key properties of 5-[benzyl(methyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
5-[benzyl(methyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide has a molecular weight of 273.34 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(methyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide is sourced from PubChem (CID 76952062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).