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

C21H20BrN3O2 — CID 136767507

IUPAC(4S)-4-(4-bromophenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O2/c1-2-3-12-25-20(13-8-10-14(22)11-9-13)17-18(23-24-19(17)21(25)27)15-6-4-5-7-16(15)26/h4-11,20,26H,2-3,12H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyOSHBZVBIPNGNHZ-FQEVSTJZSA-N
MW426.31 g/mol
LogP4.89
Rot. Bonds5

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

(4S)-4-(4-bromophenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136767507) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is (4S)-4-(4-bromophenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-4-(4-bromophenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID136767507
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name(4S)-4-(4-bromophenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O2/c1-2-3-12-25-20(13-8-10-14(22)11-9-13)17-18(23-24-19(17)21(25)27)15-6-4-5-7-16(15)26/h4-11,20,26H,2-3,12H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyOSHBZVBIPNGNHZ-FQEVSTJZSA-N
XLogP4.89
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(3-bromophenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767505
(4S)-5-butyl-3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902996
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
(4R)-4-(4-bromophenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767400
5-butyl-4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555207
4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555163
(4R)-4-(3-butoxyphenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902991
(4R)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902849
(4R)-5-butyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767528
3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555144
(4R)-4-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903009

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-bromophenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-4-(4-bromophenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136767507) is (4S)-4-(4-bromophenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-4-(4-bromophenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-4-(4-bromophenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (4S)-4-(4-bromophenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is OSHBZVBIPNGNHZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-2-3-12-25-20(13-8-10-14(22)11-9-13)17-18(23-24-19(17)21(25)27)15-6-4-5-7-16(15)26/h4-11,20,26H,2-3,12H2,1H3,(H,23,24)/t20-/m0/s1.
What are the key properties of (4S)-4-(4-bromophenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4S)-4-(4-bromophenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 426.31 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-bromophenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136767507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).