(4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H31N3O5 — CID 136767194

IUPAC(4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)cc1OC
InChIInChI=1S/C27H31N3O5/c1-3-4-13-35-21-12-11-17(15-22(21)33-2)26-23-24(19-9-5-6-10-20(19)31)28-29-25(23)27(32)30(26)16-18-8-7-14-34-18/h5-6,9-12,15,18,26,31H,3-4,7-8,13-14,16H2,1-2H3,(H,28,29)/t18-,26+/m0/s1
InChIKeyOWTKEYHXVHTMGD-HFJWLAOPSA-N
MW477.56 g/mol
LogP4.69
Rot. Bonds9

About (4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136767194) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is (4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID136767194
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name(4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)cc1OC
InChIInChI=1S/C27H31N3O5/c1-3-4-13-35-21-12-11-17(15-22(21)33-2)26-23-24(19-9-5-6-10-20(19)31)28-29-25(23)27(32)30(26)16-18-8-7-14-34-18/h5-6,9-12,15,18,26,31H,3-4,7-8,13-14,16H2,1-2H3,(H,28,29)/t18-,26+/m0/s1
InChIKeyOWTKEYHXVHTMGD-HFJWLAOPSA-N
XLogP4.69
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-butoxy-3-methoxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855917
4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555271
(4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767456
4-(4-butoxy-3-methoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675314
(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
4-(4-bromophenyl)-3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657032
(4R)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767186
4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855494
3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675181
3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555111

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136767194) is (4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)cc1OC.
What is the InChIKey of (4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is OWTKEYHXVHTMGD-HFJWLAOPSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-3-4-13-35-21-12-11-17(15-22(21)33-2)26-23-24(19-9-5-6-10-20(19)31)28-29-25(23)27(32)30(26)16-18-8-7-14-34-18/h5-6,9-12,15,18,26,31H,3-4,7-8,13-14,16H2,1-2H3,(H,28,29)/t18-,26+/m0/s1.
What are the key properties of (4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 477.56 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136767194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).