butyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium

C17H26N3O+ — CID 2059295

IUPACbutyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium
SMILESCCCC[NH+](C)Cc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C17H25N3O/c1-5-6-12-18(3)13-16-14(2)19(4)20(17(16)21)15-10-8-7-9-11-15/h7-11H,5-6,12-13H2,1-4H3/p+1
InChIKeyVDHMHJXYDJYIHY-UHFFFAOYSA-O
MW288.41 g/mol
LogP1.30
Rot. Bonds6

About butyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium

butyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium (PubChem CID 2059295) has the molecular formula C17H26N3O+ and a molecular weight of 288.41 g/mol. Its IUPAC name is butyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium.

Molecular Properties

Compound Namebutyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium
PubChem CID2059295
Molecular FormulaC17H26N3O+
Molecular Weight288.41 g/mol
Exact Mass288.21
IUPAC Namebutyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium
SMILESCCCC[NH+](C)Cc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C17H25N3O/c1-5-6-12-18(3)13-16-14(2)19(4)20(17(16)21)15-10-8-7-9-11-15/h7-11H,5-6,12-13H2,1-4H3/p+1
InChIKeyVDHMHJXYDJYIHY-UHFFFAOYSA-O
XLogP1.30
TPSA31.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-ethylazanium
CID 7445102
1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one
CID 110823818
1,5-dimethyl-2-phenyl-4-(piperidin-1-ylmethyl)pyrazol-3-one
CID 11507500
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)dodecanamide
CID 4117225
4-(4-imino-2-oxopentyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 91302146
2-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)hexanamide
CID 110839502
CID 175754430
CID 175754430
1,5-dimethyl-4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-phenylpyrazol-3-one
CID 743351
1,5-dimethyl-2-phenyl-4-(thiomorpholin-4-ium-4-ylmethyl)pyrazol-3-one
CID 6933369
1,5-dimethyl-2-phenyl-4-[1,2,2-tris(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)ethyl]pyrazol-3-one
CID 3366535
1,5-dimethyl-4-[[2-(4-nitrophenyl)ethylamino]methyl]-2-phenylpyrazol-3-one
CID 119122693
1,5-dimethyl-2-phenyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]pyrazol-3-one
CID 2846108

Frequently Asked Questions

What is the IUPAC name of butyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium?
The IUPAC name of butyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium (CID 2059295) is butyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium.
What is the SMILES notation for butyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium?
The canonical SMILES for butyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium is CCCC[NH+](C)Cc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of butyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium?
The InChIKey is VDHMHJXYDJYIHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25N3O/c1-5-6-12-18(3)13-16-14(2)19(4)20(17(16)21)15-10-8-7-9-11-15/h7-11H,5-6,12-13H2,1-4H3/p+1.
What are the key properties of butyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium?
butyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium has a molecular weight of 288.41 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-methylazanium is sourced from PubChem (CID 2059295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).