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

C24H27N3O2 — CID 136902996

IUPAC(4S)-5-butyl-3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C24H27N3O2/c1-4-5-14-27-23(17-12-10-16(11-13-17)15(2)3)20-21(25-26-22(20)24(27)29)18-8-6-7-9-19(18)28/h6-13,15,23,28H,4-5,14H2,1-3H3,(H,25,26)/t23-/m0/s1
InChIKeyPEMGRQTUVXIFFQ-QHCPKHFHSA-N
MW389.50 g/mol
LogP5.25
Rot. Bonds6

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

(4S)-5-butyl-3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136902996) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is (4S)-5-butyl-3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-5-butyl-3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID136902996
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Name(4S)-5-butyl-3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C24H27N3O2/c1-4-5-14-27-23(17-12-10-16(11-13-17)15(2)3)20-21(25-26-22(20)24(27)29)18-8-6-7-9-19(18)28/h6-13,15,23,28H,4-5,14H2,1-3H3,(H,25,26)/t23-/m0/s1
InChIKeyPEMGRQTUVXIFFQ-QHCPKHFHSA-N
XLogP5.25
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4S)-5-butyl-3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-5-ethyl-3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784034
(4S)-4-(4-bromophenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767507
(4R)-5-butyl-3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767516
5-butyl-4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555207
3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546788
(4S)-4-(3-bromophenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767505
3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555144
(4S)-4-(4-chlorophenyl)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767357
3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657167
4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555163
(4S)-3-(2-hydroxyphenyl)-4-(4-methylphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902872
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-propan-2-ylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586847

Frequently Asked Questions

What is the IUPAC name of (4S)-5-butyl-3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-5-butyl-3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136902996) is (4S)-5-butyl-3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-5-butyl-3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-5-butyl-3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of (4S)-5-butyl-3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is PEMGRQTUVXIFFQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-4-5-14-27-23(17-12-10-16(11-13-17)15(2)3)20-21(25-26-22(20)24(27)29)18-8-6-7-9-19(18)28/h6-13,15,23,28H,4-5,14H2,1-3H3,(H,25,26)/t23-/m0/s1.
What are the key properties of (4S)-5-butyl-3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4S)-5-butyl-3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 389.50 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-butyl-3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136902996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).