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

C27H26N4O4 — CID 43858659

IUPAC4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC
InChIInChI=1S/C27H26N4O4/c1-4-35-21-12-9-19(14-22(21)34-3)26-23-24(18-7-10-20(33-2)11-8-18)29-30-25(23)27(32)31(26)16-17-6-5-13-28-15-17/h5-15,26H,4,16H2,1-3H3,(H,29,30)
InChIKeyXUBVEVSIBNUMPG-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.63
Rot. Bonds8

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

4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858659) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43858659
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC
InChIInChI=1S/C27H26N4O4/c1-4-35-21-12-9-19(14-22(21)34-3)26-23-24(18-7-10-20(33-2)11-8-18)29-30-25(23)27(32)31(26)16-17-6-5-13-28-15-17/h5-15,26H,4,16H2,1-3H3,(H,29,30)
InChIKeyXUBVEVSIBNUMPG-UHFFFAOYSA-N
XLogP4.63
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858790
3-(4-methoxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859028
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)-3-(4-methoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858666
3-(4-chlorophenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858261
4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858727
4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858816
5-benzyl-4-(3,4-dimethoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855380
3-(4-chlorophenyl)-4-(4-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857975
3,4-bis(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858512
3-phenyl-4-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856072

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858659) is 4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC.
What is the InChIKey of 4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is XUBVEVSIBNUMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-4-35-21-12-9-19(14-22(21)34-3)26-23-24(18-7-10-20(33-2)11-8-18)29-30-25(23)27(32)31(26)16-17-6-5-13-28-15-17/h5-15,26H,4,16H2,1-3H3,(H,29,30).
What are the key properties of 4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 470.53 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).