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

C15H11F2N3S — CID 3933987

IUPAC1-(2,4-difluorophenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFc1ccc(-n2nc(-c3cccs3)c3c2NCC3)c(F)c1
InChIInChI=1S/C15H11F2N3S/c16-9-3-4-12(11(17)8-9)20-15-10(5-6-18-15)14(19-20)13-2-1-7-21-13/h1-4,7-8,18H,5-6H2
InChIKeyXEJLYEGMHQJZFF-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.85
Rot. Bonds2

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

1-(2,4-difluorophenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3933987) has the molecular formula C15H11F2N3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3933987
Molecular FormulaC15H11F2N3S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name1-(2,4-difluorophenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESFc1ccc(-n2nc(-c3cccs3)c3c2NCC3)c(F)c1
InChIInChI=1S/C15H11F2N3S/c16-9-3-4-12(11(17)8-9)20-15-10(5-6-18-15)14(19-20)13-2-1-7-21-13/h1-4,7-8,18H,5-6H2
InChIKeyXEJLYEGMHQJZFF-UHFFFAOYSA-N
XLogP3.85
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(2,4-difluorophenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3933987) is 1-(2,4-difluorophenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Fc1ccc(-n2nc(-c3cccs3)c3c2NCC3)c(F)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is XEJLYEGMHQJZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3S/c16-9-3-4-12(11(17)8-9)20-15-10(5-6-18-15)14(19-20)13-2-1-7-21-13/h1-4,7-8,18H,5-6H2.
What are the key properties of 1-(2,4-difluorophenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(2,4-difluorophenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 303.34 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3933987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).