3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

C15H11BrFN3S — CID 4558231

IUPAC3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFc1ccc(-n2nc(-c3ccc(Br)s3)c3c2NCC3)cc1
InChIInChI=1S/C15H11BrFN3S/c16-13-6-5-12(21-13)14-11-7-8-18-15(11)20(19-14)10-3-1-9(17)2-4-10/h1-6,18H,7-8H2
InChIKeyIDGUCUKYDTTYSC-UHFFFAOYSA-N
MW364.24 g/mol
LogP4.47
Rot. Bonds2

About 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole

3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 4558231) has the molecular formula C15H11BrFN3S and a molecular weight of 364.24 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID4558231
Molecular FormulaC15H11BrFN3S
Molecular Weight364.24 g/mol
Exact Mass362.98
IUPAC Name3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFc1ccc(-n2nc(-c3ccc(Br)s3)c3c2NCC3)cc1
InChIInChI=1S/C15H11BrFN3S/c16-13-6-5-12(21-13)14-11-7-8-18-15(11)20(19-14)10-3-1-9(17)2-4-10/h1-6,18H,7-8H2
InChIKeyIDGUCUKYDTTYSC-UHFFFAOYSA-N
XLogP4.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 4558231) is 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Fc1ccc(-n2nc(-c3ccc(Br)s3)c3c2NCC3)cc1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is IDGUCUKYDTTYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFN3S/c16-13-6-5-12(21-13)14-11-7-8-18-15(11)20(19-14)10-3-1-9(17)2-4-10/h1-6,18H,7-8H2.
What are the key properties of 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 364.24 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 4558231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).