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

C24H20N4O2S — CID 135546790

IUPAC3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCSc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C24H20N4O2S/c1-31-17-8-6-16(7-9-17)23-20-21(18-4-2-3-5-19(18)29)26-27-22(20)24(30)28(23)14-15-10-12-25-13-11-15/h2-13,23,29H,14H2,1H3,(H,26,27)
InChIKeyYYUFQXIAEUUXSM-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.64
Rot. Bonds5

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

3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135546790) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135546790
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCSc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C24H20N4O2S/c1-31-17-8-6-16(7-9-17)23-20-21(18-4-2-3-5-19(18)29)26-27-22(20)24(30)28(23)14-15-10-12-25-13-11-15/h2-13,23,29H,14H2,1H3,(H,26,27)
InChIKeyYYUFQXIAEUUXSM-UHFFFAOYSA-N
XLogP4.64
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]-(5-thiophen-2-yl-1H-pyrazol-3-yl)methanone
CID 54581121
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-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135546776
4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135546777
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
3-Tert-butyl-4-(2-methoxyphenyl)-5-(6-thiophen-3-yl-3-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365410
3-Tert-butyl-4-(2-methoxyphenyl)-5-(6-thiophen-2-yl-3-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365442
3-Tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58365961
3-(1-Hydroxy-2-methylpropan-2-yl)-4-(2-methoxy-3-pyridinyl)-5-(4-thiophen-2-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58366087
3-(2-hydroxyphenyl)-4-(3-methoxyphenyl)-5-(pyridin-3-ylmethyl)-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
CID 135546768

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135546790) is 3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CSc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1.
What is the InChIKey of 3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is YYUFQXIAEUUXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c1-31-17-8-6-16(7-9-17)23-20-21(18-4-2-3-5-19(18)29)26-27-22(20)24(30)28(23)14-15-10-12-25-13-11-15/h2-13,23,29H,14H2,1H3,(H,26,27).
What are the key properties of 3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 428.52 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-4-(4-methylsulfanylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135546790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).