3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide

C15H29N5O — CID 77053137

IUPAC3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
SMILESCCC(C)n1ccc(CN(CCC(N)=NO)CC(C)C)n1
InChIInChI=1S/C15H29N5O/c1-5-13(4)20-9-6-14(17-20)11-19(10-12(2)3)8-7-15(16)18-21/h6,9,12-13,21H,5,7-8,10-11H2,1-4H3,(H2,16,18)
InChIKeyXHXWJISYFDNMKG-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.45
Rot. Bonds9

About 3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide

3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide (PubChem CID 77053137) has the molecular formula C15H29N5O and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
PubChem CID77053137
Molecular FormulaC15H29N5O
Molecular Weight295.43 g/mol
Exact Mass295.24
IUPAC Name3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
SMILESCCC(C)n1ccc(CN(CCC(N)=NO)CC(C)C)n1
InChIInChI=1S/C15H29N5O/c1-5-13(4)20-9-6-14(17-20)11-19(10-12(2)3)8-7-15(16)18-21/h6,9,12-13,21H,5,7-8,10-11H2,1-4H3,(H2,16,18)
InChIKeyXHXWJISYFDNMKG-UHFFFAOYSA-N
XLogP2.45
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.45
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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Related Compounds

3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]propanenitrile
CID 64800723
N'-hydroxy-3-[2-methylpropyl-[(1-methyltriazol-4-yl)methyl]amino]propanimidamide
CID 107043274
2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]ethanol
CID 64777688
3-[(1-butan-2-ylpyrazol-3-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 64784228
N'-[(1-butan-2-ylpyrazol-3-yl)methyl]-N'-ethyl-N-propan-2-ylethane-1,2-diamine
CID 64783778
3-[(4-fluorophenyl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 76917283
2-[(1-butan-2-ylpyrazol-3-yl)methyl-propylamino]acetonitrile
CID 64801478
N'-hydroxy-3-[2-methylbutyl(2-methylpropyl)amino]propanimidamide
CID 76935617
N'-benzyl-N'-[(1-butan-2-ylpyrazol-3-yl)methyl]ethane-1,2-diamine
CID 64799449
2-[(1-butan-2-ylpyrazol-3-yl)methyl-propan-2-ylamino]ethanethioamide
CID 64801134
2-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethyl-2-N-methylbutane-1,2-diamine
CID 64801185
2-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methyl-2-N-propylpropane-1,2-diamine
CID 64800225

Frequently Asked Questions

What is the IUPAC name of 3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide (CID 77053137) is 3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide is CCC(C)n1ccc(CN(CCC(N)=NO)CC(C)C)n1.
What is the InChIKey of 3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is XHXWJISYFDNMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O/c1-5-13(4)20-9-6-14(17-20)11-19(10-12(2)3)8-7-15(16)18-21/h6,9,12-13,21H,5,7-8,10-11H2,1-4H3,(H2,16,18).
What are the key properties of 3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 295.43 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butan-2-ylpyrazol-3-yl)methyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 77053137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).