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

C21H20N4O3 — CID 11257384

IUPAC4-[5-(3-amino-2-phenylpropanoyl)-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)c1ccccc1
InChIInChI=1S/C21H20N4O3/c22-10-16(13-4-2-1-3-5-13)20(26)25-11-17-18(12-25)23-24-19(17)14-6-8-15(9-7-14)21(27)28/h1-9,16H,10-12,22H2,(H,23,24)(H,27,28)
InChIKeyHJUMNOLLHJFHNZ-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.36
Rot. Bonds5

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

4-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid (PubChem CID 11257384) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
PubChem CID11257384
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name4-[5-(3-amino-2-phenylpropanoyl)-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)c1ccccc1
InChIInChI=1S/C21H20N4O3/c22-10-16(13-4-2-1-3-5-13)20(26)25-11-17-18(12-25)23-24-19(17)14-6-8-15(9-7-14)21(27)28/h1-9,16H,10-12,22H2,(H,23,24)(H,27,28)
InChIKeyHJUMNOLLHJFHNZ-UHFFFAOYSA-N
XLogP2.36
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

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4-(6-(Neopentylcarbamoyl)-1,4-dihydroindeno[1,2-c]pyrazol-3-yl)benzoic acid
CID 10430419
4-[4-(4-Ethylphenyl)-6-oxo-3-phenyl-1H,4H-pyrrolo[3,4-C]pyrazol-5-YL]benzoic acid
CID 16020038
4-[3-(4-methylphenyl)-6-oxo-4-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]benzoic acid
CID 16195483
US11306096, Example 49
CID 130430966
4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid
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4-[5-[4-amino-2-(4-chloro-3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 11224537
4-[5-[4-amino-2-(3-chloro-4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 11224538
4-[5-[4-amino-2-(4-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 11258321
4-[5-[4-amino-2-(2,3-difluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 11281735
4-[5-[4-amino-2-(3-fluorophenyl)butanoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid
CID 11292720

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid (CID 11257384) is 4-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-amino-2-phenylpropanoyl)-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)c1ccccc1.
What is the InChIKey of 4-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
The InChIKey is HJUMNOLLHJFHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c22-10-16(13-4-2-1-3-5-13)20(26)25-11-17-18(12-25)23-24-19(17)14-6-8-15(9-7-14)21(27)28/h1-9,16H,10-12,22H2,(H,23,24)(H,27,28).
What are the key properties of 4-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid?
4-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid has a molecular weight of 376.42 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-amino-2-phenylpropanoyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 11257384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).