3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide

C10H16N4O — CID 19382675

IUPAC3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide
SMILES[H]/N=C(\N)n1nc(C)c(CCC(C)=O)c1C
InChIInChI=1S/C10H16N4O/c1-6(15)4-5-9-7(2)13-14(8(9)3)10(11)12/h4-5H2,1-3H3,(H3,11,12)
InChIKeyRYRRHZPIIUYPSJ-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.76
Rot. Bonds3

About 3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide

3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide (PubChem CID 19382675) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is 3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide.

Molecular Properties

Compound Name3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide
PubChem CID19382675
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC Name3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide
SMILES[H]/N=C(\N)n1nc(C)c(CCC(C)=O)c1C
InChIInChI=1S/C10H16N4O/c1-6(15)4-5-9-7(2)13-14(8(9)3)10(11)12/h4-5H2,1-3H3,(H3,11,12)
InChIKeyRYRRHZPIIUYPSJ-UHFFFAOYSA-N
XLogP0.76
TPSA84.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide?
The IUPAC name of 3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide (CID 19382675) is 3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide.
What is the SMILES notation for 3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide?
The canonical SMILES for 3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide is [H]/N=C(\N)n1nc(C)c(CCC(C)=O)c1C.
What is the InChIKey of 3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide?
The InChIKey is RYRRHZPIIUYPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O/c1-6(15)4-5-9-7(2)13-14(8(9)3)10(11)12/h4-5H2,1-3H3,(H3,11,12).
What are the key properties of 3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide?
3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide has a molecular weight of 208.26 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(3-oxobutyl)pyrazole-1-carboximidamide is sourced from PubChem (CID 19382675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).