3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H31N3O4 — CID 135555111

IUPAC3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OCCC(C)C)c(OC)c1
InChIInChI=1S/C26H31N3O4/c1-5-13-29-25(17-10-11-20(21(15-17)32-4)33-14-12-16(2)3)22-23(27-28-24(22)26(29)31)18-8-6-7-9-19(18)30/h6-11,15-16,25,30H,5,12-14H2,1-4H3,(H,27,28)
InChIKeyIQYMWQFKRIDOJR-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.17
Rot. Bonds9

About 3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135555111) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135555111
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OCCC(C)C)c(OC)c1
InChIInChI=1S/C26H31N3O4/c1-5-13-29-25(17-10-11-20(21(15-17)32-4)33-14-12-16(2)3)22-23(27-28-24(22)26(29)31)18-8-6-7-9-19(18)30/h6-11,15-16,25,30H,5,12-14H2,1-4H3,(H,27,28)
InChIKeyIQYMWQFKRIDOJR-UHFFFAOYSA-N
XLogP5.17
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675181
4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555271
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
(4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767456
3-(5-chloro-2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669745
(4S)-4-(3,4-diethoxyphenyl)-3-(2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902954
(4R)-4-(4-hexoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767554
(4R)-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767354
3-(5-chloro-2-hydroxyphenyl)-5-(2-hydroxyethyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669439
3-(5-chloro-2-hydroxyphenyl)-5-(2-methoxyethyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669541
(4R)-3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767190
4-(4-ethoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657178

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135555111) is 3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OCCC(C)C)c(OC)c1.
What is the InChIKey of 3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is IQYMWQFKRIDOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-5-13-29-25(17-10-11-20(21(15-17)32-4)33-14-12-16(2)3)22-23(27-28-24(22)26(29)31)18-8-6-7-9-19(18)30/h6-11,15-16,25,30H,5,12-14H2,1-4H3,(H,27,28).
What are the key properties of 3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 449.55 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135555111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).