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

C26H24N4O2 — CID 135657167

IUPAC3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCC(C)c1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C26H24N4O2/c1-16(2)18-9-11-19(12-10-18)25-22-23(20-7-3-4-8-21(20)31)28-29-24(22)26(32)30(25)15-17-6-5-13-27-14-17/h3-14,16,25,31H,15H2,1-2H3,(H,28,29)
InChIKeyUFABVLOBXDDXDP-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.05
Rot. Bonds5

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

3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135657167) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135657167
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCC(C)c1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C26H24N4O2/c1-16(2)18-9-11-19(12-10-18)25-22-23(20-7-3-4-8-21(20)31)28-29-24(22)26(32)30(25)15-17-6-5-13-27-14-17/h3-14,16,25,31H,15H2,1-2H3,(H,28,29)
InChIKeyUFABVLOBXDDXDP-UHFFFAOYSA-N
XLogP5.05
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546788
4-(4-butoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675238
3-(2-hydroxyphenyl)-4-(4-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546771
3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675239
(4R)-5-ethyl-3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784034
3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546775
4-(3,4-diethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657165
(4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135888267
3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675236
(4S)-5-butyl-3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902996
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-dichlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4893320
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669973

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135657167) is 3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CC(C)c1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1.
What is the InChIKey of 3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is UFABVLOBXDDXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-16(2)18-9-11-19(12-10-18)25-22-23(20-7-3-4-8-21(20)31)28-29-24(22)26(32)30(25)15-17-6-5-13-27-14-17/h3-14,16,25,31H,15H2,1-2H3,(H,28,29).
What are the key properties of 3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 424.50 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135657167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).