1-[2-amino-5-(1-methylpyrazol-3-yl)-4-phenylthiophen-3-yl]ethanone

C16H15N3OS — CID 170126610

IUPAC1-[2-amino-5-(1-methylpyrazol-3-yl)-4-phenylthiophen-3-yl]ethanone
SMILESCC(=O)c1c(N)sc(-c2ccn(C)n2)c1-c1ccccc1
InChIInChI=1S/C16H15N3OS/c1-10(20)13-14(11-6-4-3-5-7-11)15(21-16(13)17)12-8-9-19(2)18-12/h3-9H,17H2,1-2H3
InChIKeyBXBXJRAWGCZUJQ-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.60
Rot. Bonds3

About 1-[2-amino-5-(1-methylpyrazol-3-yl)-4-phenylthiophen-3-yl]ethanone

1-[2-amino-5-(1-methylpyrazol-3-yl)-4-phenylthiophen-3-yl]ethanone (PubChem CID 170126610) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[2-amino-5-(1-methylpyrazol-3-yl)-4-phenylthiophen-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-(1-methylpyrazol-3-yl)-4-phenylthiophen-3-yl]ethanone
PubChem CID170126610
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name1-[2-amino-5-(1-methylpyrazol-3-yl)-4-phenylthiophen-3-yl]ethanone
SMILESCC(=O)c1c(N)sc(-c2ccn(C)n2)c1-c1ccccc1
InChIInChI=1S/C16H15N3OS/c1-10(20)13-14(11-6-4-3-5-7-11)15(21-16(13)17)12-8-9-19(2)18-12/h3-9H,17H2,1-2H3
InChIKeyBXBXJRAWGCZUJQ-UHFFFAOYSA-N
XLogP3.60
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(1-methylpyrazol-3-yl)-4-phenylthiophen-3-yl]ethanone?
The IUPAC name of 1-[2-amino-5-(1-methylpyrazol-3-yl)-4-phenylthiophen-3-yl]ethanone (CID 170126610) is 1-[2-amino-5-(1-methylpyrazol-3-yl)-4-phenylthiophen-3-yl]ethanone.
What is the SMILES notation for 1-[2-amino-5-(1-methylpyrazol-3-yl)-4-phenylthiophen-3-yl]ethanone?
The canonical SMILES for 1-[2-amino-5-(1-methylpyrazol-3-yl)-4-phenylthiophen-3-yl]ethanone is CC(=O)c1c(N)sc(-c2ccn(C)n2)c1-c1ccccc1.
What is the InChIKey of 1-[2-amino-5-(1-methylpyrazol-3-yl)-4-phenylthiophen-3-yl]ethanone?
The InChIKey is BXBXJRAWGCZUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-10(20)13-14(11-6-4-3-5-7-11)15(21-16(13)17)12-8-9-19(2)18-12/h3-9H,17H2,1-2H3.
What are the key properties of 1-[2-amino-5-(1-methylpyrazol-3-yl)-4-phenylthiophen-3-yl]ethanone?
1-[2-amino-5-(1-methylpyrazol-3-yl)-4-phenylthiophen-3-yl]ethanone has a molecular weight of 297.38 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(1-methylpyrazol-3-yl)-4-phenylthiophen-3-yl]ethanone is sourced from PubChem (CID 170126610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).