5-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid

C17H15N3O2S — CID 11267338

IUPAC5-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2CN(Cc2ccccc2)C3)s1
InChIInChI=1S/C17H15N3O2S/c21-17(22)15-7-6-14(23-15)16-12-9-20(10-13(12)18-19-16)8-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,18,19)(H,21,22)
InChIKeySUZVAMHYTMBQCY-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.35
Rot. Bonds4

About 5-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid

5-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid (PubChem CID 11267338) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 5-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid
PubChem CID11267338
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name5-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2CN(Cc2ccccc2)C3)s1
InChIInChI=1S/C17H15N3O2S/c21-17(22)15-7-6-14(23-15)16-12-9-20(10-13(12)18-19-16)8-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,18,19)(H,21,22)
InChIKeySUZVAMHYTMBQCY-UHFFFAOYSA-N
XLogP3.35
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid with MolForge

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Related Compounds

2-[6-Oxo-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoic acid
CID 58365314
4-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]benzoic acid
CID 99782133
5-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 135111705
4-(6-oxo-3-phenyl-4-(2-thienyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl)benzoic acid
CID 20107379
Methyl 4-[6-oxo-3-(thiophen-2-YL)-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-4-YL]benzoate
CID 20854739
4-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid
CID 11324635
4-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid
CID 11348167
5-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid
CID 11349566
5-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid
CID 11416495
5-[5-(pyridine-4-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid
CID 11427779
4-[5-(3-hydroxy-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 11429022
5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid
CID 11437762

Frequently Asked Questions

What is the IUPAC name of 5-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid (CID 11267338) is 5-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2n[nH]c3c2CN(Cc2ccccc2)C3)s1.
What is the InChIKey of 5-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid?
The InChIKey is SUZVAMHYTMBQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c21-17(22)15-7-6-14(23-15)16-12-9-20(10-13(12)18-19-16)8-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,18,19)(H,21,22).
What are the key properties of 5-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid?
5-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 11267338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).