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

C16H12N4O3S — CID 11427779

IUPAC5-[5-(pyridine-4-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)c2ccncc2)C3)s1
InChIInChI=1S/C16H12N4O3S/c21-15(9-3-5-17-6-4-9)20-7-10-11(8-20)18-19-14(10)12-1-2-13(24-12)16(22)23/h1-6H,7-8H2,(H,18,19)(H,22,23)
InChIKeyRUIPBMJWYAXWEJ-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.39
Rot. Bonds3

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

5-[5-(pyridine-4-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid (PubChem CID 11427779) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is 5-[5-(pyridine-4-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-(pyridine-4-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid
PubChem CID11427779
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC Name5-[5-(pyridine-4-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)c2ccncc2)C3)s1
InChIInChI=1S/C16H12N4O3S/c21-15(9-3-5-17-6-4-9)20-7-10-11(8-20)18-19-14(10)12-1-2-13(24-12)16(22)23/h1-6H,7-8H2,(H,18,19)(H,22,23)
InChIKeyRUIPBMJWYAXWEJ-UHFFFAOYSA-N
XLogP2.39
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(pyridine-4-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[5-(pyridine-4-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid (CID 11427779) is 5-[5-(pyridine-4-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[5-(pyridine-4-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[5-(pyridine-4-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)c2ccncc2)C3)s1.
What is the InChIKey of 5-[5-(pyridine-4-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid?
The InChIKey is RUIPBMJWYAXWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c21-15(9-3-5-17-6-4-9)20-7-10-11(8-20)18-19-14(10)12-1-2-13(24-12)16(22)23/h1-6H,7-8H2,(H,18,19)(H,22,23).
What are the key properties of 5-[5-(pyridine-4-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid?
5-[5-(pyridine-4-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid has a molecular weight of 340.36 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(pyridine-4-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 11427779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).