2-amino-1-(3-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanone

C13H15N3O — CID 116604908

IUPAC2-amino-1-(3-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanone
SMILESCc1cccc(C(=O)C(N)c2cnn(C)c2)c1
InChIInChI=1S/C13H15N3O/c1-9-4-3-5-10(6-9)13(17)12(14)11-7-15-16(2)8-11/h3-8,12H,14H2,1-2H3
InChIKeyBJWOZOZZSHQLRR-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.61
Rot. Bonds3

About 2-amino-1-(3-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanone

2-amino-1-(3-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanone (PubChem CID 116604908) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-amino-1-(3-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-(3-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanone
PubChem CID116604908
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-amino-1-(3-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanone
SMILESCc1cccc(C(=O)C(N)c2cnn(C)c2)c1
InChIInChI=1S/C13H15N3O/c1-9-4-3-5-10(6-9)13(17)12(14)11-7-15-16(2)8-11/h3-8,12H,14H2,1-2H3
InChIKeyBJWOZOZZSHQLRR-UHFFFAOYSA-N
XLogP1.61
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(1-methylpyrazol-4-yl)-1-quinolin-6-ylethanone
CID 116604933
2-amino-2-(1-methylpyrazol-4-yl)-1-quinolin-3-ylethanone
CID 116604826
2-amino-1-(4-tert-butylphenyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 116605016
2-amino-N-(2,5-dimethylphenyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115289607
2-amino-1-(1-methylpyrazol-4-yl)-2-phenylethanone
CID 116551131
2-amino-2-(1-methylpyrazol-4-yl)-1-(3-methylthiophen-2-yl)ethanone
CID 116604855
2-amino-1-(4-cyclopropyloxyphenyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114520707
ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 93311142
2-amino-N-(3,5-dimethylphenyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115289627
2-amino-1-(1-benzothiophen-7-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 116604897
2-amino-N-(2-hydroxyphenyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115290771
2-amino-2-(1-methylpyrazol-4-yl)-N-quinolin-3-ylacetamide
CID 115289913

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 2-amino-1-(3-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanone (CID 116604908) is 2-amino-1-(3-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-amino-1-(3-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-amino-1-(3-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanone is Cc1cccc(C(=O)C(N)c2cnn(C)c2)c1.
What is the InChIKey of 2-amino-1-(3-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is BJWOZOZZSHQLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-9-4-3-5-10(6-9)13(17)12(14)11-7-15-16(2)8-11/h3-8,12H,14H2,1-2H3.
What are the key properties of 2-amino-1-(3-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanone?
2-amino-1-(3-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 229.28 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-methylphenyl)-2-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 116604908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).