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

C26H24N4O2 — CID 43858460

IUPAC4-(4-ethylphenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCc1ccc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C26H24N4O2/c1-3-17-4-6-20(7-5-17)25-22-23(19-8-10-21(32-2)11-9-19)28-29-24(22)26(31)30(25)16-18-12-14-27-15-13-18/h4-15,25H,3,16H2,1-2H3,(H,28,29)
InChIKeyCLMYIZUWPBRMEP-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.79
Rot. Bonds6

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

4-(4-ethylphenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858460) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-ethylphenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43858460
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name4-(4-ethylphenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCc1ccc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C26H24N4O2/c1-3-17-4-6-20(7-5-17)25-22-23(19-8-10-21(32-2)11-9-19)28-29-24(22)26(31)30(25)16-18-12-14-27-15-13-18/h4-15,25H,3,16H2,1-2H3,(H,28,29)
InChIKeyCLMYIZUWPBRMEP-UHFFFAOYSA-N
XLogP4.79
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-ethylphenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858460) is 4-(4-ethylphenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-ethylphenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-ethylphenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCc1ccc(C2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2Cc2ccncc2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is CLMYIZUWPBRMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-3-17-4-6-20(7-5-17)25-22-23(19-8-10-21(32-2)11-9-19)28-29-24(22)26(31)30(25)16-18-12-14-27-15-13-18/h4-15,25H,3,16H2,1-2H3,(H,28,29).
What are the key properties of 4-(4-ethylphenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-ethylphenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 424.50 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).