1-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]butan-1-one

C17H23N3O — CID 68722977

IUPAC1-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NCc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C17H23N3O/c1-5-6-17(21)14-7-9-15(10-8-14)18-11-16-12(2)19-20(4)13(16)3/h7-10,18H,5-6,11H2,1-4H3
InChIKeyUIGSPEMHYXGATO-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.63
Rot. Bonds6

About 1-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]butan-1-one

1-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]butan-1-one (PubChem CID 68722977) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]butan-1-one
PubChem CID68722977
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NCc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C17H23N3O/c1-5-6-17(21)14-7-9-15(10-8-14)18-11-16-12(2)19-20(4)13(16)3/h7-10,18H,5-6,11H2,1-4H3
InChIKeyUIGSPEMHYXGATO-UHFFFAOYSA-N
XLogP3.63
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzamide
CID 28614415
methyl N-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]carbamate
CID 43730207
4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzenesulfonamide
CID 28614875
N-(1-hydroxybutan-2-yl)-2-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]acetamide
CID 111524099
methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate
CID 43672647
4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pyridine-2-carboxylic acid
CID 79241762
ethyl 6-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pyridine-3-carboxylate
CID 79034168
methyl N-[2-fluoro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]carbamate
CID 75502427
N-(4-methylphenyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]acetamide
CID 78989575
4-iodo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 79036409
3-ethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 28618675
2-N,2-N-dimethyl-5-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridine-2,5-diamine
CID 43690392

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]butan-1-one?
The IUPAC name of 1-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]butan-1-one (CID 68722977) is 1-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]butan-1-one?
The canonical SMILES for 1-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]butan-1-one is CCCC(=O)c1ccc(NCc2c(C)nn(C)c2C)cc1.
What is the InChIKey of 1-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]butan-1-one?
The InChIKey is UIGSPEMHYXGATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-5-6-17(21)14-7-9-15(10-8-14)18-11-16-12(2)19-20(4)13(16)3/h7-10,18H,5-6,11H2,1-4H3.
What are the key properties of 1-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]butan-1-one?
1-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]butan-1-one has a molecular weight of 285.39 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenyl]butan-1-one is sourced from PubChem (CID 68722977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).