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

C13H13N3O3S — CID 11437762

IUPAC5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid
SMILESCCC(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)s3)c2C1
InChIInChI=1S/C13H13N3O3S/c1-2-11(17)16-5-7-8(6-16)14-15-12(7)9-3-4-10(20-9)13(18)19/h3-4H,2,5-6H2,1H3,(H,14,15)(H,18,19)
InChIKeyLJAJCOPHIVQCHP-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.09
Rot. Bonds3

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

5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid (PubChem CID 11437762) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid
PubChem CID11437762
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid
SMILESCCC(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)s3)c2C1
InChIInChI=1S/C13H13N3O3S/c1-2-11(17)16-5-7-8(6-16)14-15-12(7)9-3-4-10(20-9)13(18)19/h3-4H,2,5-6H2,1H3,(H,14,15)(H,18,19)
InChIKeyLJAJCOPHIVQCHP-UHFFFAOYSA-N
XLogP2.09
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
5-(4-methyl-5-trifluoromethyl-1H-pyrazol-3-yl)thiophene-2-carboxylic acid
CID 22288406
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-acetyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid
CID 11219463
5-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid
CID 11267338
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
4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid
CID 11449000
5-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid
CID 11452254

Frequently Asked Questions

What is the IUPAC name of 5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid (CID 11437762) is 5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid is CCC(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)s3)c2C1.
What is the InChIKey of 5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid?
The InChIKey is LJAJCOPHIVQCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-2-11(17)16-5-7-8(6-16)14-15-12(7)9-3-4-10(20-9)13(18)19/h3-4H,2,5-6H2,1H3,(H,14,15)(H,18,19).
What are the key properties of 5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid?
5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 11437762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).