3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H26N4O3 — CID 43859028

IUPAC3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1cccc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C27H26N4O3/c1-3-14-34-22-8-4-7-20(15-22)26-23-24(19-9-11-21(33-2)12-10-19)29-30-25(23)27(32)31(26)17-18-6-5-13-28-16-18/h4-13,15-16,26H,3,14,17H2,1-2H3,(H,29,30)
InChIKeyRHKOGBZWIFNKGG-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.01
Rot. Bonds8

About 3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43859028) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43859028
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1cccc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C27H26N4O3/c1-3-14-34-22-8-4-7-20(15-22)26-23-24(19-9-11-21(33-2)12-10-19)29-30-25(23)27(32)31(26)17-18-6-5-13-28-16-18/h4-13,15-16,26H,3,14,17H2,1-2H3,(H,29,30)
InChIKeyRHKOGBZWIFNKGG-UHFFFAOYSA-N
XLogP5.01
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-butoxyphenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859109
5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859052
3-(4-chlorophenyl)-4-(4-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857975
4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858659
4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858790
3-(4-chlorophenyl)-5-[(4-chlorophenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857972
3-(5-chloro-2-hydroxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670264
5-benzyl-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855882
4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858816
3-(4-chlorophenyl)-4-(3-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857623
3-(4-methoxyphenyl)-5-propyl-4-pyridin-3-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 23608271
3-(4-methoxyphenyl)-5-propan-2-yl-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859032

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43859028) is 3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCOc1cccc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2Cc2cccnc2)c1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is RHKOGBZWIFNKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-3-14-34-22-8-4-7-20(15-22)26-23-24(19-9-11-21(33-2)12-10-19)29-30-25(23)27(32)31(26)17-18-6-5-13-28-16-18/h4-13,15-16,26H,3,14,17H2,1-2H3,(H,29,30).
What are the key properties of 3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 454.53 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43859028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).