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

C25H22N4O4 — CID 136783792

IUPAC(4R)-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1OC
InChIInChI=1S/C25H22N4O4/c1-32-19-8-7-16(13-20(19)33-2)24-21-22(17-5-3-4-6-18(17)30)27-28-23(21)25(31)29(24)14-15-9-11-26-12-10-15/h3-13,24,30H,14H2,1-2H3,(H,27,28)/t24-/m1/s1
InChIKeyLPKCPXAILQJYBX-XMMPIXPASA-N
MW442.48 g/mol
LogP3.94
Rot. Bonds6

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

(4R)-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136783792) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is (4R)-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4R)-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID136783792
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name(4R)-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1OC
InChIInChI=1S/C25H22N4O4/c1-32-19-8-7-16(13-20(19)33-2)24-21-22(17-5-3-4-6-18(17)30)27-28-23(21)25(31)29(24)14-15-9-11-26-12-10-15/h3-13,24,30H,14H2,1-2H3,(H,27,28)/t24-/m1/s1
InChIKeyLPKCPXAILQJYBX-XMMPIXPASA-N
XLogP3.94
TPSA100.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675302
3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675267
(4S)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136783915
methyl 4-[(4R)-3-(2-hydroxyphenyl)-6-oxo-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
CID 136810897
4-(4-butoxy-3-methoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675314
5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855380
3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546788
4-(3,4-diethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657165
4-(4-ethoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657178
(4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135948656
4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555271
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 666953

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4R)-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136783792) is (4R)-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4R)-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4R)-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1OC.
What is the InChIKey of (4R)-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is LPKCPXAILQJYBX-XMMPIXPASA-N. The full InChI is InChI=1S/C25H22N4O4/c1-32-19-8-7-16(13-20(19)33-2)24-21-22(17-5-3-4-6-18(17)30)27-28-23(21)25(31)29(24)14-15-9-11-26-12-10-15/h3-13,24,30H,14H2,1-2H3,(H,27,28)/t24-/m1/s1.
What are the key properties of (4R)-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4R)-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 442.48 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,4-dimethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136783792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).