3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H29N3O3 — CID 43856922

IUPAC3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2CC2CCCO2)cc1
InChIInChI=1S/C26H29N3O3/c1-3-14-31-20-12-10-19(11-13-20)25-22-23(18-8-6-17(2)7-9-18)27-28-24(22)26(30)29(25)16-21-5-4-15-32-21/h6-13,21,25H,3-5,14-16H2,1-2H3,(H,27,28)
InChIKeyJNCONKFNQLKZIU-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.90
Rot. Bonds7

About 3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856922) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856922
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2CC2CCCO2)cc1
InChIInChI=1S/C26H29N3O3/c1-3-14-31-20-12-10-19(11-13-20)25-22-23(18-8-6-17(2)7-9-18)27-28-24(22)26(30)29(25)16-21-5-4-15-32-21/h6-13,21,25H,3-5,14-16H2,1-2H3,(H,27,28)
InChIKeyJNCONKFNQLKZIU-UHFFFAOYSA-N
XLogP4.90
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856922) is 3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCOc1ccc(C2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2CC2CCCO2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is JNCONKFNQLKZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-3-14-31-20-12-10-19(11-13-20)25-22-23(18-8-6-17(2)7-9-18)27-28-24(22)26(30)29(25)16-21-5-4-15-32-21/h6-13,21,25H,3-5,14-16H2,1-2H3,(H,27,28).
What are the key properties of 3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 431.54 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).