N'-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanimidamide

C11H21N5O — CID 79241428

IUPACN'-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanimidamide
SMILESCCC(NCc1c(C)nn(C)c1C)C(N)=NO
InChIInChI=1S/C11H21N5O/c1-5-10(11(12)15-17)13-6-9-7(2)14-16(4)8(9)3/h10,13,17H,5-6H2,1-4H3,(H2,12,15)
InChIKeyJHIMBLGXPBQFCR-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.65
Rot. Bonds5

About N'-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanimidamide

N'-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanimidamide (PubChem CID 79241428) has the molecular formula C11H21N5O and a molecular weight of 239.32 g/mol. Its IUPAC name is N'-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanimidamide
PubChem CID79241428
Molecular FormulaC11H21N5O
Molecular Weight239.32 g/mol
Exact Mass239.17
IUPAC NameN'-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanimidamide
SMILESCCC(NCc1c(C)nn(C)c1C)C(N)=NO
InChIInChI=1S/C11H21N5O/c1-5-10(11(12)15-17)13-6-9-7(2)14-16(4)8(9)3/h10,13,17H,5-6H2,1-4H3,(H2,12,15)
InChIKeyJHIMBLGXPBQFCR-UHFFFAOYSA-N
XLogP0.65
TPSA88.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.65
H-Bond Donors ≤ 53
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-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butan-1-ol
CID 79254884
1-cyclopropyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-1-amine
CID 79225182
(2S)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]nonanoic acid
CID 162690079
N'-hydroxy-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanimidamide
CID 79242381
2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanamide
CID 79236503
1-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 62730421
4-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentan-1-ol
CID 61246554
1-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine
CID 43180580
1-amino-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 79242122
4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid
CID 79236312
(2S)-2-amino-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
CID 79236660
1-(N'-hydroxycarbamimidoyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopentane-1-carboxamide
CID 79234525

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanimidamide?
The IUPAC name of N'-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanimidamide (CID 79241428) is N'-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanimidamide.
What is the SMILES notation for N'-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanimidamide?
The canonical SMILES for N'-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanimidamide is CCC(NCc1c(C)nn(C)c1C)C(N)=NO.
What is the InChIKey of N'-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanimidamide?
The InChIKey is JHIMBLGXPBQFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O/c1-5-10(11(12)15-17)13-6-9-7(2)14-16(4)8(9)3/h10,13,17H,5-6H2,1-4H3,(H2,12,15).
What are the key properties of N'-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanimidamide?
N'-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanimidamide has a molecular weight of 239.32 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butanimidamide is sourced from PubChem (CID 79241428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).