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

C19H18N4O3S — CID 59136189

IUPAC4-[5-(3-amino-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
SMILESNCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1)c1cccs1
InChIInChI=1S/C19H18N4O3S/c20-8-13(16-2-1-7-27-16)18(24)23-9-14-15(10-23)21-22-17(14)11-3-5-12(6-4-11)19(25)26/h1-7,13H,8-10,20H2,(H,21,22)(H,25,26)
InChIKeyWGJNSWGEIORIKN-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.42
Rot. Bonds5

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

4-[5-(3-amino-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid (PubChem CID 59136189) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-[5-(3-amino-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-amino-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
PubChem CID59136189
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name4-[5-(3-amino-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
SMILESNCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1)c1cccs1
InChIInChI=1S/C19H18N4O3S/c20-8-13(16-2-1-7-27-16)18(24)23-9-14-15(10-23)21-22-17(14)11-3-5-12(6-4-11)19(25)26/h1-7,13H,8-10,20H2,(H,21,22)(H,25,26)
InChIKeyWGJNSWGEIORIKN-UHFFFAOYSA-N
XLogP2.42
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(3-amino-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid (CID 59136189) is 4-[5-(3-amino-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-amino-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-amino-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid is NCC(C(=O)N1Cc2[nH]nc(-c3ccc(C(=O)O)cc3)c2C1)c1cccs1.
What is the InChIKey of 4-[5-(3-amino-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The InChIKey is WGJNSWGEIORIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c20-8-13(16-2-1-7-27-16)18(24)23-9-14-15(10-23)21-22-17(14)11-3-5-12(6-4-11)19(25)26/h1-7,13H,8-10,20H2,(H,21,22)(H,25,26).
What are the key properties of 4-[5-(3-amino-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
4-[5-(3-amino-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid has a molecular weight of 382.45 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-amino-2-thiophen-2-ylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 59136189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).