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

C19H15N3O3 — CID 11348167

IUPAC4-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)c2ccccc2)C3)cc1
InChIInChI=1S/C19H15N3O3/c23-18(13-4-2-1-3-5-13)22-10-15-16(11-22)20-21-17(15)12-6-8-14(9-7-12)19(24)25/h1-9H,10-11H2,(H,20,21)(H,24,25)
InChIKeyAPFMSHXTZLQPNX-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.93
Rot. Bonds3

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

4-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid (PubChem CID 11348167) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 4-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid
PubChem CID11348167
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name4-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)c2ccccc2)C3)cc1
InChIInChI=1S/C19H15N3O3/c23-18(13-4-2-1-3-5-13)22-10-15-16(11-22)20-21-17(15)12-6-8-14(9-7-12)19(24)25/h1-9H,10-11H2,(H,20,21)(H,24,25)
InChIKeyAPFMSHXTZLQPNX-UHFFFAOYSA-N
XLogP2.93
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 4-[3-methyl-5-(4-methylphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-4-yl]benzoate
CID 3436636
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
3-(4-fluorophenyl)-4-(3-hydroxyphenyl)-5-methyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 16014227
4-(3-Hydroxyphenyl)-3-phenyl-5-propyl-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-6-one
CID 16014235
4-[3-(4-methylphenyl)-6-oxo-4-phenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]benzoic acid
CID 16195483
4-(6-oxo-3,4-diphenyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl)benzoic acid
CID 16194380
4-[7-(Methylcarbamoyl)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]benzoic acid
CID 10404574
US11306096, Example 49
CID 130430966
4-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 72838671
4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]benzoic acid
CID 9838663
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

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid?
The IUPAC name of 4-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid (CID 11348167) is 4-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid.
What is the SMILES notation for 4-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid?
The canonical SMILES for 4-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid is O=C(O)c1ccc(-c2n[nH]c3c2CN(C(=O)c2ccccc2)C3)cc1.
What is the InChIKey of 4-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid?
The InChIKey is APFMSHXTZLQPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c23-18(13-4-2-1-3-5-13)22-10-15-16(11-22)20-21-17(15)12-6-8-14(9-7-12)19(24)25/h1-9H,10-11H2,(H,20,21)(H,24,25).
What are the key properties of 4-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid?
4-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid has a molecular weight of 333.35 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)benzoic acid is sourced from PubChem (CID 11348167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).