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

C16H13F2N3S — CID 3593509

IUPAC1-(2,4-difluorophenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1csc(-c2nn(-c3ccc(F)cc3F)c3c2CCN3)c1
InChIInChI=1S/C16H13F2N3S/c1-9-6-14(22-8-9)15-11-4-5-19-16(11)21(20-15)13-3-2-10(17)7-12(13)18/h2-3,6-8,19H,4-5H2,1H3
InChIKeyMAMPCHSPKLLVFZ-UHFFFAOYSA-N
MW317.36 g/mol
LogP4.16
Rot. Bonds2

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

1-(2,4-difluorophenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 3593509) has the molecular formula C16H13F2N3S and a molecular weight of 317.36 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID3593509
Molecular FormulaC16H13F2N3S
Molecular Weight317.36 g/mol
Exact Mass317.08
IUPAC Name1-(2,4-difluorophenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1csc(-c2nn(-c3ccc(F)cc3F)c3c2CCN3)c1
InChIInChI=1S/C16H13F2N3S/c1-9-6-14(22-8-9)15-11-4-5-19-16(11)21(20-15)13-3-2-10(17)7-12(13)18/h2-3,6-8,19H,4-5H2,1H3
InChIKeyMAMPCHSPKLLVFZ-UHFFFAOYSA-N
XLogP4.16
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 54.16
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-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 3593509) is 1-(2,4-difluorophenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Cc1csc(-c2nn(-c3ccc(F)cc3F)c3c2CCN3)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is MAMPCHSPKLLVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3S/c1-9-6-14(22-8-9)15-11-4-5-19-16(11)21(20-15)13-3-2-10(17)7-12(13)18/h2-3,6-8,19H,4-5H2,1H3.
What are the key properties of 1-(2,4-difluorophenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(2,4-difluorophenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 317.36 g/mol, XLogP of 4.16, 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-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 3593509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).