2-(aminomethyl)-2-ethyl-1-(2-phenylpyrazol-3-yl)butan-1-one

C16H21N3O — CID 107331719

IUPAC2-(aminomethyl)-2-ethyl-1-(2-phenylpyrazol-3-yl)butan-1-one
SMILESCCC(CC)(CN)C(=O)c1ccnn1-c1ccccc1
InChIInChI=1S/C16H21N3O/c1-3-16(4-2,12-17)15(20)14-10-11-18-19(14)13-8-6-5-7-9-13/h5-11H,3-4,12,17H2,1-2H3
InChIKeyVVCWMLVHRHDGIT-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.82
Rot. Bonds6

About 2-(aminomethyl)-2-ethyl-1-(2-phenylpyrazol-3-yl)butan-1-one

2-(aminomethyl)-2-ethyl-1-(2-phenylpyrazol-3-yl)butan-1-one (PubChem CID 107331719) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(aminomethyl)-2-ethyl-1-(2-phenylpyrazol-3-yl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-2-ethyl-1-(2-phenylpyrazol-3-yl)butan-1-one
PubChem CID107331719
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-(aminomethyl)-2-ethyl-1-(2-phenylpyrazol-3-yl)butan-1-one
SMILESCCC(CC)(CN)C(=O)c1ccnn1-c1ccccc1
InChIInChI=1S/C16H21N3O/c1-3-16(4-2,12-17)15(20)14-10-11-18-19(14)13-8-6-5-7-9-13/h5-11H,3-4,12,17H2,1-2H3
InChIKeyVVCWMLVHRHDGIT-UHFFFAOYSA-N
XLogP2.82
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(ethylamino)-2-methyl-1-(2-phenylpyrazol-3-yl)propan-1-one
CID 107331632
2-(diethylamino)-2-methyl-1-(2-phenylpyrazol-3-yl)propan-1-one
CID 107330168
2-ethoxy-2-methyl-1-(2-phenylpyrazol-3-yl)propan-1-one
CID 107330243
3-amino-2-methyl-1-(2-phenylpyrazol-3-yl)propan-1-one
CID 107331628
2-phenylpyrazole-3-carbothioamide
CID 83387115
2-(tert-butylamino)-1-(2-phenylpyrazol-3-yl)ethanone
CID 107331688
5-amino-2-methyl-1-(2-phenylpyrazol-3-yl)pentan-1-one
CID 107331736
2-amino-2-phenyl-1-(2-phenylpyrazol-3-yl)ethanone
CID 107331594
2-ethoxy-3,3-dimethyl-1-(2-phenylpyrazol-3-yl)butan-1-one
CID 107330242
1-amino-2-(2-phenylpyrazol-3-yl)propan-2-ol
CID 107329988
(3-ethyl-2-pyridinyl)-(2-phenylpyrazol-3-yl)methanone
CID 107330218
1-(2-phenylpyrazol-3-yl)ethenamine
CID 169217922

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-ethyl-1-(2-phenylpyrazol-3-yl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-2-ethyl-1-(2-phenylpyrazol-3-yl)butan-1-one (CID 107331719) is 2-(aminomethyl)-2-ethyl-1-(2-phenylpyrazol-3-yl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-2-ethyl-1-(2-phenylpyrazol-3-yl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-2-ethyl-1-(2-phenylpyrazol-3-yl)butan-1-one is CCC(CC)(CN)C(=O)c1ccnn1-c1ccccc1.
What is the InChIKey of 2-(aminomethyl)-2-ethyl-1-(2-phenylpyrazol-3-yl)butan-1-one?
The InChIKey is VVCWMLVHRHDGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-3-16(4-2,12-17)15(20)14-10-11-18-19(14)13-8-6-5-7-9-13/h5-11H,3-4,12,17H2,1-2H3.
What are the key properties of 2-(aminomethyl)-2-ethyl-1-(2-phenylpyrazol-3-yl)butan-1-one?
2-(aminomethyl)-2-ethyl-1-(2-phenylpyrazol-3-yl)butan-1-one has a molecular weight of 271.36 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-ethyl-1-(2-phenylpyrazol-3-yl)butan-1-one is sourced from PubChem (CID 107331719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).