1-[2-amino-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanone

C14H17N3O — CID 104529178

IUPAC1-[2-amino-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-n2nc(C)c(C)c2C)cc1N
InChIInChI=1S/C14H17N3O/c1-8-9(2)16-17(10(8)3)12-5-6-13(11(4)18)14(15)7-12/h5-7H,15H2,1-4H3
InChIKeyRMTIDPZBXSTTII-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.58
Rot. Bonds2

About 1-[2-amino-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanone

1-[2-amino-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanone (PubChem CID 104529178) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-[2-amino-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanone
PubChem CID104529178
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name1-[2-amino-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-n2nc(C)c(C)c2C)cc1N
InChIInChI=1S/C14H17N3O/c1-8-9(2)16-17(10(8)3)12-5-6-13(11(4)18)14(15)7-12/h5-7H,15H2,1-4H3
InChIKeyRMTIDPZBXSTTII-UHFFFAOYSA-N
XLogP2.58
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanone (CID 104529178) is 1-[2-amino-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanone is CC(=O)c1ccc(-n2nc(C)c(C)c2C)cc1N.
What is the InChIKey of 1-[2-amino-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanone?
The InChIKey is RMTIDPZBXSTTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-8-9(2)16-17(10(8)3)12-5-6-13(11(4)18)14(15)7-12/h5-7H,15H2,1-4H3.
What are the key properties of 1-[2-amino-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanone?
1-[2-amino-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanone has a molecular weight of 243.31 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 104529178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).