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

C23H25N3O3 — CID 136784081

IUPAC(4S)-4-(3-butoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CC)c1
InChIInChI=1S/C23H25N3O3/c1-3-5-13-29-16-10-8-9-15(14-16)22-19-20(17-11-6-7-12-18(17)27)24-25-21(19)23(28)26(22)4-2/h6-12,14,22,27H,3-5,13H2,1-2H3,(H,24,25)/t22-/m0/s1
InChIKeyMWYIOXNSKMWRDM-QFIPXVFZSA-N
MW391.47 g/mol
LogP4.53
Rot. Bonds7

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

(4S)-4-(3-butoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136784081) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (4S)-4-(3-butoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-4-(3-butoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID136784081
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(4S)-4-(3-butoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CC)c1
InChIInChI=1S/C23H25N3O3/c1-3-5-13-29-16-10-8-9-15(14-16)22-19-20(17-11-6-7-12-18(17)27)24-25-21(19)23(28)26(22)4-2/h6-12,14,22,27H,3-5,13H2,1-2H3,(H,24,25)/t22-/m0/s1
InChIKeyMWYIOXNSKMWRDM-QFIPXVFZSA-N
XLogP4.53
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
3-(2-hydroxyphenyl)-4-(3-pentoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555149
(4R)-5-butyl-3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136810843
(4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767381
(4S)-3-(2-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767441
(4S)-4-(3-ethoxyphenyl)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136833902
(4R)-5-butyl-3-(2-hydroxyphenyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767516
4-(3-butoxyphenyl)-5-butyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586885
4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555163
5-butyl-4-(4-hexoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555207
3-(5-chloro-2-hydroxyphenyl)-5-pentyl-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669754

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-butoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-4-(3-butoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136784081) is (4S)-4-(3-butoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-4-(3-butoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-4-(3-butoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1cccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CC)c1.
What is the InChIKey of (4S)-4-(3-butoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is MWYIOXNSKMWRDM-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-3-5-13-29-16-10-8-9-15(14-16)22-19-20(17-11-6-7-12-18(17)27)24-25-21(19)23(28)26(22)4-2/h6-12,14,22,27H,3-5,13H2,1-2H3,(H,24,25)/t22-/m0/s1.
What are the key properties of (4S)-4-(3-butoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4S)-4-(3-butoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 391.47 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-butoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136784081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).