5-[bis(2-methylpropyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide

C14H27N5O — CID 76951942

IUPAC5-[bis(2-methylpropyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
SMILESCc1nn(C)c(N(CC(C)C)CC(C)C)c1C(N)=NO
InChIInChI=1S/C14H27N5O/c1-9(2)7-19(8-10(3)4)14-12(13(15)17-20)11(5)16-18(14)6/h9-10,20H,7-8H2,1-6H3,(H2,15,17)
InChIKeyIBWLWLBVIGSKIJ-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.94
Rot. Bonds6

About 5-[bis(2-methylpropyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide

5-[bis(2-methylpropyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide (PubChem CID 76951942) has the molecular formula C14H27N5O and a molecular weight of 281.40 g/mol. Its IUPAC name is 5-[bis(2-methylpropyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-[bis(2-methylpropyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
PubChem CID76951942
Molecular FormulaC14H27N5O
Molecular Weight281.40 g/mol
Exact Mass281.22
IUPAC Name5-[bis(2-methylpropyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
SMILESCc1nn(C)c(N(CC(C)C)CC(C)C)c1C(N)=NO
InChIInChI=1S/C14H27N5O/c1-9(2)7-19(8-10(3)4)14-12(13(15)17-20)11(5)16-18(14)6/h9-10,20H,7-8H2,1-6H3,(H2,15,17)
InChIKeyIBWLWLBVIGSKIJ-UHFFFAOYSA-N
XLogP1.94
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.94
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-[bis(2-methylpropyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The IUPAC name of 5-[bis(2-methylpropyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide (CID 76951942) is 5-[bis(2-methylpropyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-[bis(2-methylpropyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The canonical SMILES for 5-[bis(2-methylpropyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide is Cc1nn(C)c(N(CC(C)C)CC(C)C)c1C(N)=NO.
What is the InChIKey of 5-[bis(2-methylpropyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The InChIKey is IBWLWLBVIGSKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O/c1-9(2)7-19(8-10(3)4)14-12(13(15)17-20)11(5)16-18(14)6/h9-10,20H,7-8H2,1-6H3,(H2,15,17).
What are the key properties of 5-[bis(2-methylpropyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
5-[bis(2-methylpropyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide has a molecular weight of 281.40 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-methylpropyl)amino]-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide is sourced from PubChem (CID 76951942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).