4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide

C12H23N5O — CID 114138993

IUPAC4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCc1c(CNCCC(C)(C)C(N)=NO)cnn1C
InChIInChI=1S/C12H23N5O/c1-9-10(8-15-17(9)4)7-14-6-5-12(2,3)11(13)16-18/h8,14,18H,5-7H2,1-4H3,(H2,13,16)
InChIKeyNBOXNYUULCHXPJ-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.98
Rot. Bonds6

About 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide

4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide (PubChem CID 114138993) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
PubChem CID114138993
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC Name4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCc1c(CNCCC(C)(C)C(N)=NO)cnn1C
InChIInChI=1S/C12H23N5O/c1-9-10(8-15-17(9)4)7-14-6-5-12(2,3)11(13)16-18/h8,14,18H,5-7H2,1-4H3,(H2,13,16)
InChIKeyNBOXNYUULCHXPJ-UHFFFAOYSA-N
XLogP0.98
TPSA88.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-tert-butylsulfanyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 115767802
2-[(1,5-dimethylpyrazol-4-yl)methylamino]ethylurea
CID 83110053
N'-hydroxy-2,2-dimethyl-5-[(4-methyl-3-pyridinyl)methylamino]pentanimidamide
CID 114956355
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 103851304
3-cyclopropyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]propan-1-amine
CID 115767982
2-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 106033812
N-[2-[(1,5-dimethylpyrazol-4-yl)methylamino]ethyl]acetamide
CID 79579132
6-[(1,5-dimethylpyrazol-4-yl)methylamino]hexan-3-ol
CID 115768038
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-methylpropanamide
CID 106044659
(1,5-dimethylpyrazol-4-yl)methylthiourea
CID 106032933
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine
CID 103851543
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylethanamine
CID 79578789

Frequently Asked Questions

What is the IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The IUPAC name of 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide (CID 114138993) is 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide is Cc1c(CNCCC(C)(C)C(N)=NO)cnn1C.
What is the InChIKey of 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The InChIKey is NBOXNYUULCHXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O/c1-9-10(8-15-17(9)4)7-14-6-5-12(2,3)11(13)16-18/h8,14,18H,5-7H2,1-4H3,(H2,13,16).
What are the key properties of 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide?
4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide has a molecular weight of 253.35 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide is sourced from PubChem (CID 114138993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).