[5-amino-1-(4-bromophenyl)pyrazol-4-yl]-thiophen-2-ylmethanone

C14H10BrN3OS — CID 4522164

IUPAC[5-amino-1-(4-bromophenyl)pyrazol-4-yl]-thiophen-2-ylmethanone
SMILESNc1c(C(=O)c2cccs2)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C14H10BrN3OS/c15-9-3-5-10(6-4-9)18-14(16)11(8-17-18)13(19)12-2-1-7-20-12/h1-8H,16H2
InChIKeyJYOSOQNCLMJKBF-UHFFFAOYSA-N
MW348.23 g/mol
LogP3.51
Rot. Bonds3

About [5-amino-1-(4-bromophenyl)pyrazol-4-yl]-thiophen-2-ylmethanone

[5-amino-1-(4-bromophenyl)pyrazol-4-yl]-thiophen-2-ylmethanone (PubChem CID 4522164) has the molecular formula C14H10BrN3OS and a molecular weight of 348.23 g/mol. Its IUPAC name is [5-amino-1-(4-bromophenyl)pyrazol-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-amino-1-(4-bromophenyl)pyrazol-4-yl]-thiophen-2-ylmethanone
PubChem CID4522164
Molecular FormulaC14H10BrN3OS
Molecular Weight348.23 g/mol
Exact Mass346.97
IUPAC Name[5-amino-1-(4-bromophenyl)pyrazol-4-yl]-thiophen-2-ylmethanone
SMILESNc1c(C(=O)c2cccs2)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C14H10BrN3OS/c15-9-3-5-10(6-4-9)18-14(16)11(8-17-18)13(19)12-2-1-7-20-12/h1-8H,16H2
InChIKeyJYOSOQNCLMJKBF-UHFFFAOYSA-N
XLogP3.51
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-bromophenyl)-1-phenyl-6-(2-thienyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 1068280
1-(4-bromophenyl)-3-(thiophen-2-yl)-1H-pyrazole-4-carbaldehyde
CID 43324166
(5-Amino-1-phenyl-1H-pyrazol-4-YL)(2-thienyl)methanone
CID 4465738
[5-Amino-1-(4-fluorophenyl)pyrazol-4-yl]-thiophen-2-ylmethanone
CID 22262792
[5-Amino-1-(4-fluorophenyl)pyrazol-4-yl]-(thiolan-2-yl)methanone
CID 141970153
[1-(4-Bromophenyl)-3-methylpyrazol-4-yl]-thiophen-2-ylmethanone
CID 135027502
[5-Amino-1-(4-fluorophenyl)pyrazol-4-yl]-(3-thiophen-2-ylphenyl)methanone
CID 9841948
5-[2-(3-Bromothiophen-2-yl)-2-oxoethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 55753677
N-(4-bromophenyl)-1-phenyl-5-(thiophene-2-carbonylamino)pyrazole-4-carboxamide
CID 1067721
5-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 9461791
5-[2-(5-Bromothiophen-2-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 18776137
1-(4-Bromophenyl)-3-(3-bromothiophen-2-yl)pyrazole-4-carbaldehyde
CID 43324158

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(4-bromophenyl)pyrazol-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-amino-1-(4-bromophenyl)pyrazol-4-yl]-thiophen-2-ylmethanone (CID 4522164) is [5-amino-1-(4-bromophenyl)pyrazol-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-amino-1-(4-bromophenyl)pyrazol-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-amino-1-(4-bromophenyl)pyrazol-4-yl]-thiophen-2-ylmethanone is Nc1c(C(=O)c2cccs2)cnn1-c1ccc(Br)cc1.
What is the InChIKey of [5-amino-1-(4-bromophenyl)pyrazol-4-yl]-thiophen-2-ylmethanone?
The InChIKey is JYOSOQNCLMJKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3OS/c15-9-3-5-10(6-4-9)18-14(16)11(8-17-18)13(19)12-2-1-7-20-12/h1-8H,16H2.
What are the key properties of [5-amino-1-(4-bromophenyl)pyrazol-4-yl]-thiophen-2-ylmethanone?
[5-amino-1-(4-bromophenyl)pyrazol-4-yl]-thiophen-2-ylmethanone has a molecular weight of 348.23 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-bromophenyl)pyrazol-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 4522164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).