4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide

C21H23N5O3S — CID 11407643

IUPAC4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide
SMILESNCCC(C(=O)N1Cc2[nH]nc(-c3ccc(S(N)(=O)=O)cc3)c2C1)c1ccccc1
InChIInChI=1S/C21H23N5O3S/c22-11-10-17(14-4-2-1-3-5-14)21(27)26-12-18-19(13-26)24-25-20(18)15-6-8-16(9-7-15)30(23,28)29/h1-9,17H,10-13,22H2,(H,24,25)(H2,23,28,29)
InChIKeyKKGFSQVYQHPYBR-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.70
Rot. Bonds6

About 4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide

4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide (PubChem CID 11407643) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide
PubChem CID11407643
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide
SMILESNCCC(C(=O)N1Cc2[nH]nc(-c3ccc(S(N)(=O)=O)cc3)c2C1)c1ccccc1
InChIInChI=1S/C21H23N5O3S/c22-11-10-17(14-4-2-1-3-5-14)21(27)26-12-18-19(13-26)24-25-20(18)15-6-8-16(9-7-15)30(23,28)29/h1-9,17H,10-13,22H2,(H,24,25)(H2,23,28,29)
InChIKeyKKGFSQVYQHPYBR-UHFFFAOYSA-N
XLogP1.70
TPSA135.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide (CID 11407643) is 4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide is NCCC(C(=O)N1Cc2[nH]nc(-c3ccc(S(N)(=O)=O)cc3)c2C1)c1ccccc1.
What is the InChIKey of 4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide?
The InChIKey is KKGFSQVYQHPYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c22-11-10-17(14-4-2-1-3-5-14)21(27)26-12-18-19(13-26)24-25-20(18)15-6-8-16(9-7-15)30(23,28)29/h1-9,17H,10-13,22H2,(H,24,25)(H2,23,28,29).
What are the key properties of 4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide?
4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide has a molecular weight of 425.51 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-amino-2-phenylbutanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 11407643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).