4-[5-(3-hydroxy-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid

C19H17N3O4S — CID 11429022

IUPAC4-[5-(3-hydroxy-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)C(CO)c2cccs2)C3)cc1
InChIInChI=1S/C19H17N3O4S/c23-10-14(16-2-1-7-27-16)18(24)22-8-13-15(9-22)20-21-17(13)11-3-5-12(6-4-11)19(25)26/h1-7,14,23H,8-10H2,(H,20,21)(H,25,26)
InChIKeyLBBYSWNWMCWWNC-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.45
Rot. Bonds5

About 4-[5-(3-hydroxy-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid

4-[5-(3-hydroxy-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid (PubChem CID 11429022) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 4-[5-(3-hydroxy-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-hydroxy-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
PubChem CID11429022
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name4-[5-(3-hydroxy-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)C(CO)c2cccs2)C3)cc1
InChIInChI=1S/C19H17N3O4S/c23-10-14(16-2-1-7-27-16)18(24)22-8-13-15(9-22)20-21-17(13)11-3-5-12(6-4-11)19(25)26/h1-7,14,23H,8-10H2,(H,20,21)(H,25,26)
InChIKeyLBBYSWNWMCWWNC-UHFFFAOYSA-N
XLogP2.45
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-hydroxy-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(3-hydroxy-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid (CID 11429022) is 4-[5-(3-hydroxy-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-hydroxy-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-hydroxy-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)C(CO)c2cccs2)C3)cc1.
What is the InChIKey of 4-[5-(3-hydroxy-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The InChIKey is LBBYSWNWMCWWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c23-10-14(16-2-1-7-27-16)18(24)22-8-13-15(9-22)20-21-17(13)11-3-5-12(6-4-11)19(25)26/h1-7,14,23H,8-10H2,(H,20,21)(H,25,26).
What are the key properties of 4-[5-(3-hydroxy-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
4-[5-(3-hydroxy-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid has a molecular weight of 383.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-hydroxy-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 11429022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).