(4R)-5-butyl-3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H27N3O3 — CID 136810843

IUPAC(4R)-5-butyl-3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C28H27N3O3/c1-2-3-16-31-27(20-12-9-13-21(17-20)34-18-19-10-5-4-6-11-19)24-25(29-30-26(24)28(31)33)22-14-7-8-15-23(22)32/h4-15,17,27,32H,2-3,16,18H2,1H3,(H,29,30)/t27-/m1/s1
InChIKeyXYARKCHIZAVXOF-HHHXNRCGSA-N
MW453.54 g/mol
LogP5.71
Rot. Bonds8

About (4R)-5-butyl-3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4R)-5-butyl-3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136810843) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is (4R)-5-butyl-3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4R)-5-butyl-3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID136810843
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name(4R)-5-butyl-3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C28H27N3O3/c1-2-3-16-31-27(20-12-9-13-21(17-20)34-18-19-10-5-4-6-11-19)24-25(29-30-26(24)28(31)33)22-14-7-8-15-23(22)32/h4-15,17,27,32H,2-3,16,18H2,1H3,(H,29,30)/t27-/m1/s1
InChIKeyXYARKCHIZAVXOF-HHHXNRCGSA-N
XLogP5.71
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-(3-butoxyphenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902991
(4R)-4-(3-butoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902905
(4S)-4-(3-butoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784081
(4S)-4-(3-bromophenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767505
(4S)-4-(3-ethoxyphenyl)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136833902
3-(2-hydroxyphenyl)-4-(3-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555149
(4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767381
5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669706
3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135656989
4-(3-bromophenyl)-3-(2-hydroxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675160
(4R)-5-butyl-3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767516
(4S)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767441

Frequently Asked Questions

What is the IUPAC name of (4R)-5-butyl-3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4R)-5-butyl-3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136810843) is (4R)-5-butyl-3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4R)-5-butyl-3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4R)-5-butyl-3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@H]1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (4R)-5-butyl-3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is XYARKCHIZAVXOF-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-2-3-16-31-27(20-12-9-13-21(17-20)34-18-19-10-5-4-6-11-19)24-25(29-30-26(24)28(31)33)22-14-7-8-15-23(22)32/h4-15,17,27,32H,2-3,16,18H2,1H3,(H,29,30)/t27-/m1/s1.
What are the key properties of (4R)-5-butyl-3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4R)-5-butyl-3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 453.54 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-butyl-3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136810843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).