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

C19H17N3O4S — CID 11463224

IUPAC5-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)C(CO)c2ccccc2)C3)s1
InChIInChI=1S/C19H17N3O4S/c23-10-13(11-4-2-1-3-5-11)18(24)22-8-12-14(9-22)20-21-17(12)15-6-7-16(27-15)19(25)26/h1-7,13,23H,8-10H2,(H,20,21)(H,25,26)
InChIKeyNQXPOOVJMBOYQG-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.45
Rot. Bonds5

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

5-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid (PubChem CID 11463224) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 5-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid
PubChem CID11463224
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name5-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)C(CO)c2ccccc2)C3)s1
InChIInChI=1S/C19H17N3O4S/c23-10-13(11-4-2-1-3-5-11)18(24)22-8-12-14(9-22)20-21-17(12)15-6-7-16(27-15)19(25)26/h1-7,13,23H,8-10H2,(H,20,21)(H,25,26)
InChIKeyNQXPOOVJMBOYQG-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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Related Compounds

6-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-3-carboxylic acid
CID 11280376
5-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid
CID 11416495
5-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid;4-[5-(pyridine-4-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid;6-[5-(pyridine-4-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]pyridine-3-carboxylic acid;5-[5-(pyridine-4-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid
CID 159661112
3-hydroxy-2-phenyl-1-(3-phenyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;bis(4-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid);4-[5-(4-hydroxy-2-pyridin-3-ylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 158239185
4-hydroxy-2-phenyl-1-[3-[4-(2H-tetrazol-5-yl)phenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]butan-1-one
CID 11200836
4-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid;6-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid;5-(5-propanoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)thiophene-2-carboxylic acid
CID 161088279
4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide
CID 11407643
4-[5-[4-amino-2-(3-chlorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 11154495
4-[5-(3-amino-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 59136189
5-(4-oxo-3H-phthalazin-1-yl)thiophene-2-carboxylic acid
CID 10333419
1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 10265757
(2R)-2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenylethanone
CID 56754577

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid (CID 11463224) is 5-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[5-(3-hydroxy-2-phenylpropanoyl)-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)C(CO)c2ccccc2)C3)s1.
What is the InChIKey of 5-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid?
The InChIKey is NQXPOOVJMBOYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c23-10-13(11-4-2-1-3-5-11)18(24)22-8-12-14(9-22)20-21-17(12)15-6-7-16(27-15)19(25)26/h1-7,13,23H,8-10H2,(H,20,21)(H,25,26).
What are the key properties of 5-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid?
5-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic 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 5-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 11463224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).