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

C17H17N3S — CID 4573353

IUPAC1-(2,5-dimethylphenyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1ccc(C)c(-n2nc(-c3ccsc3)c3c2NCC3)c1
InChIInChI=1S/C17H17N3S/c1-11-3-4-12(2)15(9-11)20-17-14(5-7-18-17)16(19-20)13-6-8-21-10-13/h3-4,6,8-10,18H,5,7H2,1-2H3
InChIKeyCDXQXCWWBYBEBU-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.19
Rot. Bonds2

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

1-(2,5-dimethylphenyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (PubChem CID 4573353) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
PubChem CID4573353
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name1-(2,5-dimethylphenyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
SMILESCc1ccc(C)c(-n2nc(-c3ccsc3)c3c2NCC3)c1
InChIInChI=1S/C17H17N3S/c1-11-3-4-12(2)15(9-11)20-17-14(5-7-18-17)16(19-20)13-6-8-21-10-13/h3-4,6,8-10,18H,5,7H2,1-2H3
InChIKeyCDXQXCWWBYBEBU-UHFFFAOYSA-N
XLogP4.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole (CID 4573353) is 1-(2,5-dimethylphenyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is Cc1ccc(C)c(-n2nc(-c3ccsc3)c3c2NCC3)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
The InChIKey is CDXQXCWWBYBEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-11-3-4-12(2)15(9-11)20-17-14(5-7-18-17)16(19-20)13-6-8-21-10-13/h3-4,6,8-10,18H,5,7H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole?
1-(2,5-dimethylphenyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole has a molecular weight of 295.41 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole is sourced from PubChem (CID 4573353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).