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

C15H10BrF2N3S — CID 4597680

IUPAC3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFc1ccc(-n2nc(-c3ccc(Br)s3)c3c2NCC3)c(F)c1
InChIInChI=1S/C15H10BrF2N3S/c16-13-4-3-12(22-13)14-9-5-6-19-15(9)21(20-14)11-2-1-8(17)7-10(11)18/h1-4,7,19H,5-6H2
InChIKeyNFYRVLLURHFHTE-UHFFFAOYSA-N
MW382.23 g/mol
LogP4.61
Rot. Bonds2

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

3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 4597680) has the molecular formula C15H10BrF2N3S and a molecular weight of 382.23 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID4597680
Molecular FormulaC15H10BrF2N3S
Molecular Weight382.23 g/mol
Exact Mass380.97
IUPAC Name3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFc1ccc(-n2nc(-c3ccc(Br)s3)c3c2NCC3)c(F)c1
InChIInChI=1S/C15H10BrF2N3S/c16-13-4-3-12(22-13)14-9-5-6-19-15(9)21(20-14)11-2-1-8(17)7-10(11)18/h1-4,7,19H,5-6H2
InChIKeyNFYRVLLURHFHTE-UHFFFAOYSA-N
XLogP4.61
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 54.61
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-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 4597680) is 3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Fc1ccc(-n2nc(-c3ccc(Br)s3)c3c2NCC3)c(F)c1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is NFYRVLLURHFHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF2N3S/c16-13-4-3-12(22-13)14-9-5-6-19-15(9)21(20-14)11-2-1-8(17)7-10(11)18/h1-4,7,19H,5-6H2.
What are the key properties of 3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 382.23 g/mol, XLogP of 4.61, 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-(2,4-difluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 4597680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).