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

C71H59N17O12S2 — CID 159661112

IUPAC5-[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
SMILESNCCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)s3)c2C1)c1ccccc1.O=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)c2ccncc2)C3)cc1.O=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)c2ccncc2)C3)nc1.O=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)c2ccncc2)C3)s1
InChIInChI=1S/C20H20N4O3S.C18H14N4O3.C17H13N5O3.C16H12N4O3S/c21-9-8-13(12-4-2-1-3-5-12)19(25)24-10-14-15(11-24)22-23-18(14)16-6-7-17(28-16)20(26)27;23-17(12-5-7-19-8-6-12)22-9-14-15(10-22)20-21-16(14)11-1-3-13(4-2-11)18(24)25;23-16(10-3-5-18-6-4-10)22-8-12-14(9-22)20-21-15(12)13-2-1-11(7-19-13)17(24)25;21-15(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/h1-7,13H,8-11,21H2,(H,22,23)(H,26,27);1-8H,9-10H2,(H,20,21)(H,24,25);1-7H,8-9H2,(H,20,21)(H,24,25);1-6H,7-8H2,(H,18,19)(H,22,23)
InChIKeyMSUVXOWZXIPLLJ-UHFFFAOYSA-N
MW1406.49 g/mol
LogP9.25
Rot. Bonds15

About 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

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 (PubChem CID 159661112) has the molecular formula C71H59N17O12S2 and a molecular weight of 1406.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID159661112
Molecular FormulaC71H59N17O12S2
Molecular Weight1406.49 g/mol
Exact Mass1405.40
IUPAC Name5-[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
SMILESNCCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)s3)c2C1)c1ccccc1.O=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)c2ccncc2)C3)cc1.O=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)c2ccncc2)C3)nc1.O=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)c2ccncc2)C3)s1
InChIInChI=1S/C20H20N4O3S.C18H14N4O3.C17H13N5O3.C16H12N4O3S/c21-9-8-13(12-4-2-1-3-5-12)19(25)24-10-14-15(11-24)22-23-18(14)16-6-7-17(28-16)20(26)27;23-17(12-5-7-19-8-6-12)22-9-14-15(10-22)20-21-16(14)11-1-3-13(4-2-11)18(24)25;23-16(10-3-5-18-6-4-10)22-8-12-14(9-22)20-21-15(12)13-2-1-11(7-19-13)17(24)25;21-15(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/h1-7,13H,8-11,21H2,(H,22,23)(H,26,27);1-8H,9-10H2,(H,20,21)(H,24,25);1-7H,8-9H2,(H,20,21)(H,24,25);1-6H,7-8H2,(H,18,19)(H,22,23)
InChIKeyMSUVXOWZXIPLLJ-UHFFFAOYSA-N
XLogP9.25
TPSA422.74 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001406.49
LogP ≤ 59.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Analyze 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 with MolForge

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Related Compounds

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
5-[5-(3-hydroxy-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]thiophene-2-carboxylic acid
CID 11463224
4-[5-[4-amino-2-(3-chlorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 11154495
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
4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide
CID 11407643
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-[5-(3-amino-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 59136189
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-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid;4-[5-[4-amino-2-(2-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide;4-[5-[4-amino-2-(4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide
CID 161420743
6-(5-pyrimidin-2-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid
CID 11185910
4-amino-2-(2,3-difluorophenyl)-1-(3-pyridin-3-yl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)butan-1-one
CID 59136212

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)s3)c2C1)c1ccccc1.O=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)c2ccncc2)C3)cc1.O=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)c2ccncc2)C3)nc1.O=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)c2ccncc2)C3)s1.
What is the InChIKey of 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?
The InChIKey is MSUVXOWZXIPLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S.C18H14N4O3.C17H13N5O3.C16H12N4O3S/c21-9-8-13(12-4-2-1-3-5-12)19(25)24-10-14-15(11-24)22-23-18(14)16-6-7-17(28-16)20(26)27;23-17(12-5-7-19-8-6-12)22-9-14-15(10-22)20-21-16(14)11-1-3-13(4-2-11)18(24)25;23-16(10-3-5-18-6-4-10)22-8-12-14(9-22)20-21-15(12)13-2-1-11(7-19-13)17(24)25;21-15(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/h1-7,13H,8-11,21H2,(H,22,23)(H,26,27);1-8H,9-10H2,(H,20,21)(H,24,25);1-7H,8-9H2,(H,20,21)(H,24,25);1-6H,7-8H2,(H,18,19)(H,22,23).
What are the key properties of 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?
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 has a molecular weight of 1406.49 g/mol, XLogP of 9.25, 15 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159661112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).