4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C23H17BrN4O2 — CID 135546776

IUPAC4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Br)c2)N1Cc1ccncc1
InChIInChI=1S/C23H17BrN4O2/c24-16-5-3-4-15(12-16)22-19-20(17-6-1-2-7-18(17)29)26-27-21(19)23(30)28(22)13-14-8-10-25-11-9-14/h1-12,22,29H,13H2,(H,26,27)
InChIKeyODCVDNCAVKLLFI-UHFFFAOYSA-N
MW461.32 g/mol
LogP4.69
Rot. Bonds4

About 4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135546776) has the molecular formula C23H17BrN4O2 and a molecular weight of 461.32 g/mol. Its IUPAC name is 4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135546776
Molecular FormulaC23H17BrN4O2
Molecular Weight461.32 g/mol
Exact Mass460.05
IUPAC Name4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Br)c2)N1Cc1ccncc1
InChIInChI=1S/C23H17BrN4O2/c24-16-5-3-4-15(12-16)22-19-20(17-6-1-2-7-18(17)29)26-27-21(19)23(30)28(22)13-14-8-10-25-11-9-14/h1-12,22,29H,13H2,(H,26,27)
InChIKeyODCVDNCAVKLLFI-UHFFFAOYSA-N
XLogP4.69
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(5-BR-2-HO-Benzylidene)-3-(1-ME-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 135547154
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 666752
[3-(2-Hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 54582157
Methyl 4-[3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-3-ylmethyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-4-yl]benzoate
CID 135546773
4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135546777
3-(2-hydroxyphenyl)-4-[4-(methylsulfanyl)phenyl]-5-(pyridin-4-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135546790
N-[2-(1-Pyrazolyl)benzyl]-5-(2-hydroxyphenyl)-1H-pyrazole-3-carboxamide
CID 136249185
4-(4-Ethylphenyl)-3-(2-hydroxy-5-methylphenyl)-5-[(pyridin-3-YL)methyl]-1H,4H,5H,6H-pyrrolo[3,4-C]pyrazol-6-one
CID 135546748
5-(4-Bromophenyl)-3-tert-butyl-4-(2-methoxy-3-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365341
3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-(pyridin-3-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135546768
3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135546775
3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(pyridin-4-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(2H)-one
CID 666075

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135546776) is 4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Br)c2)N1Cc1ccncc1.
What is the InChIKey of 4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is ODCVDNCAVKLLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN4O2/c24-16-5-3-4-15(12-16)22-19-20(17-6-1-2-7-18(17)29)26-27-21(19)23(30)28(22)13-14-8-10-25-11-9-14/h1-12,22,29H,13H2,(H,26,27).
What are the key properties of 4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 461.32 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135546776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).