1-butan-2-yl-3-methylpyrazole-4-carboximidamide

C9H16N4 — CID 112712318

IUPAC1-butan-2-yl-3-methylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1cn(C(C)CC)nc1C
InChIInChI=1S/C9H16N4/c1-4-6(2)13-5-8(9(10)11)7(3)12-13/h5-6H,4H2,1-3H3,(H3,10,11)
InChIKeyYOQLVFXSDHTKLG-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.45
Rot. Bonds3

About 1-butan-2-yl-3-methylpyrazole-4-carboximidamide

1-butan-2-yl-3-methylpyrazole-4-carboximidamide (PubChem CID 112712318) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-butan-2-yl-3-methylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name1-butan-2-yl-3-methylpyrazole-4-carboximidamide
PubChem CID112712318
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name1-butan-2-yl-3-methylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1cn(C(C)CC)nc1C
InChIInChI=1S/C9H16N4/c1-4-6(2)13-5-8(9(10)11)7(3)12-13/h5-6H,4H2,1-3H3,(H3,10,11)
InChIKeyYOQLVFXSDHTKLG-UHFFFAOYSA-N
XLogP1.45
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.45
H-Bond Donors ≤ 52
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 1-butan-2-yl-3-methylpyrazole-4-carboximidamide?
The IUPAC name of 1-butan-2-yl-3-methylpyrazole-4-carboximidamide (CID 112712318) is 1-butan-2-yl-3-methylpyrazole-4-carboximidamide.
What is the SMILES notation for 1-butan-2-yl-3-methylpyrazole-4-carboximidamide?
The canonical SMILES for 1-butan-2-yl-3-methylpyrazole-4-carboximidamide is [H]/N=C(\N)c1cn(C(C)CC)nc1C.
What is the InChIKey of 1-butan-2-yl-3-methylpyrazole-4-carboximidamide?
The InChIKey is YOQLVFXSDHTKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-4-6(2)13-5-8(9(10)11)7(3)12-13/h5-6H,4H2,1-3H3,(H3,10,11).
What are the key properties of 1-butan-2-yl-3-methylpyrazole-4-carboximidamide?
1-butan-2-yl-3-methylpyrazole-4-carboximidamide has a molecular weight of 180.25 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-methylpyrazole-4-carboximidamide is sourced from PubChem (CID 112712318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).