1-(5-amino-1H-pyrazol-4-yl)-2-(4-bromothiophen-2-yl)ethanone

C9H8BrN3OS — CID 65360605

IUPAC1-(5-amino-1H-pyrazol-4-yl)-2-(4-bromothiophen-2-yl)ethanone
SMILESNc1[nH]ncc1C(=O)Cc1cc(Br)cs1
InChIInChI=1S/C9H8BrN3OS/c10-5-1-6(15-4-5)2-8(14)7-3-12-13-9(7)11/h1,3-4H,2H2,(H3,11,12,13)
InChIKeyUCTYOSNIBJNFKI-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.24
Rot. Bonds3

About 1-(5-amino-1H-pyrazol-4-yl)-2-(4-bromothiophen-2-yl)ethanone

1-(5-amino-1H-pyrazol-4-yl)-2-(4-bromothiophen-2-yl)ethanone (PubChem CID 65360605) has the molecular formula C9H8BrN3OS and a molecular weight of 286.15 g/mol. Its IUPAC name is 1-(5-amino-1H-pyrazol-4-yl)-2-(4-bromothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-amino-1H-pyrazol-4-yl)-2-(4-bromothiophen-2-yl)ethanone
PubChem CID65360605
Molecular FormulaC9H8BrN3OS
Molecular Weight286.15 g/mol
Exact Mass284.96
IUPAC Name1-(5-amino-1H-pyrazol-4-yl)-2-(4-bromothiophen-2-yl)ethanone
SMILESNc1[nH]ncc1C(=O)Cc1cc(Br)cs1
InChIInChI=1S/C9H8BrN3OS/c10-5-1-6(15-4-5)2-8(14)7-3-12-13-9(7)11/h1,3-4H,2H2,(H3,11,12,13)
InChIKeyUCTYOSNIBJNFKI-UHFFFAOYSA-N
XLogP2.24
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1H-pyrazol-4-yl)-2-(4-bromothiophen-2-yl)ethanone?
The IUPAC name of 1-(5-amino-1H-pyrazol-4-yl)-2-(4-bromothiophen-2-yl)ethanone (CID 65360605) is 1-(5-amino-1H-pyrazol-4-yl)-2-(4-bromothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(5-amino-1H-pyrazol-4-yl)-2-(4-bromothiophen-2-yl)ethanone?
The canonical SMILES for 1-(5-amino-1H-pyrazol-4-yl)-2-(4-bromothiophen-2-yl)ethanone is Nc1[nH]ncc1C(=O)Cc1cc(Br)cs1.
What is the InChIKey of 1-(5-amino-1H-pyrazol-4-yl)-2-(4-bromothiophen-2-yl)ethanone?
The InChIKey is UCTYOSNIBJNFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3OS/c10-5-1-6(15-4-5)2-8(14)7-3-12-13-9(7)11/h1,3-4H,2H2,(H3,11,12,13).
What are the key properties of 1-(5-amino-1H-pyrazol-4-yl)-2-(4-bromothiophen-2-yl)ethanone?
1-(5-amino-1H-pyrazol-4-yl)-2-(4-bromothiophen-2-yl)ethanone has a molecular weight of 286.15 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1H-pyrazol-4-yl)-2-(4-bromothiophen-2-yl)ethanone is sourced from PubChem (CID 65360605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).