4-benzyl-5-methyl-3-oxo-1H-pyrazole-2-carboximidamide

C12H14N4O — CID 3303585

IUPAC4-benzyl-5-methyl-3-oxo-1H-pyrazole-2-carboximidamide
SMILES[H]/N=C(\N)n1[nH]c(C)c(Cc2ccccc2)c1=O
InChIInChI=1S/C12H14N4O/c1-8-10(7-9-5-3-2-4-6-9)11(17)16(15-8)12(13)14/h2-6,15H,7H2,1H3,(H3,13,14)
InChIKeyUOTDIHSNHXJUIX-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.82
Rot. Bonds2

About 4-benzyl-5-methyl-3-oxo-1H-pyrazole-2-carboximidamide

4-benzyl-5-methyl-3-oxo-1H-pyrazole-2-carboximidamide (PubChem CID 3303585) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-benzyl-5-methyl-3-oxo-1H-pyrazole-2-carboximidamide.

Molecular Properties

Compound Name4-benzyl-5-methyl-3-oxo-1H-pyrazole-2-carboximidamide
PubChem CID3303585
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name4-benzyl-5-methyl-3-oxo-1H-pyrazole-2-carboximidamide
SMILES[H]/N=C(\N)n1[nH]c(C)c(Cc2ccccc2)c1=O
InChIInChI=1S/C12H14N4O/c1-8-10(7-9-5-3-2-4-6-9)11(17)16(15-8)12(13)14/h2-6,15H,7H2,1H3,(H3,13,14)
InChIKeyUOTDIHSNHXJUIX-UHFFFAOYSA-N
XLogP0.82
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-methyl-3-oxo-1H-pyrazole-2-carboximidamide?
The IUPAC name of 4-benzyl-5-methyl-3-oxo-1H-pyrazole-2-carboximidamide (CID 3303585) is 4-benzyl-5-methyl-3-oxo-1H-pyrazole-2-carboximidamide.
What is the SMILES notation for 4-benzyl-5-methyl-3-oxo-1H-pyrazole-2-carboximidamide?
The canonical SMILES for 4-benzyl-5-methyl-3-oxo-1H-pyrazole-2-carboximidamide is [H]/N=C(\N)n1[nH]c(C)c(Cc2ccccc2)c1=O.
What is the InChIKey of 4-benzyl-5-methyl-3-oxo-1H-pyrazole-2-carboximidamide?
The InChIKey is UOTDIHSNHXJUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-8-10(7-9-5-3-2-4-6-9)11(17)16(15-8)12(13)14/h2-6,15H,7H2,1H3,(H3,13,14).
What are the key properties of 4-benzyl-5-methyl-3-oxo-1H-pyrazole-2-carboximidamide?
4-benzyl-5-methyl-3-oxo-1H-pyrazole-2-carboximidamide has a molecular weight of 230.27 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-methyl-3-oxo-1H-pyrazole-2-carboximidamide is sourced from PubChem (CID 3303585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).