(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

C28H33N3O5 — CID 136767190

IUPAC(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
SMILESCOc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)ccc1OCCC(C)C
InChIInChI=1S/C28H33N3O5/c1-17(2)12-14-36-22-11-10-18(15-23(22)34-3)27-24-25(20-8-4-5-9-21(20)32)29-30-26(24)28(33)31(27)16-19-7-6-13-35-19/h4-5,8-11,15,17,19,27,32H,6-7,12-14,16H2,1-3H3,(H,29,30)/t19-,27+/m0/s1
InChIKeyCOWOGRGYGLOMAN-UZTOHYMASA-N
MW491.59 g/mol
LogP4.94
Rot. Bonds9

About (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

(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 (PubChem CID 136767190) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136767190
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name(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
SMILESCOc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)ccc1OCCC(C)C
InChIInChI=1S/C28H33N3O5/c1-17(2)12-14-36-22-11-10-18(15-23(22)34-3)27-24-25(20-8-4-5-9-21(20)32)29-30-26(24)28(33)31(27)16-19-7-6-13-35-19/h4-5,8-11,15,17,19,27,32H,6-7,12-14,16H2,1-3H3,(H,29,30)/t19-,27+/m0/s1
InChIKeyCOWOGRGYGLOMAN-UZTOHYMASA-N
XLogP4.94
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555111
4-(4-butoxy-3-methoxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855917
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-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675267
4-(4-bromophenyl)-3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657032
2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(oxolan-2-ylmethyl)-1,2-dihydroquinazolin-4-one
CID 54779756
(4E)-4-[hydroxy(phenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 6170940
(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
4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857084
4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555271

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)ccc1OCCC(C)C.
What is the InChIKey of (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?
The InChIKey is COWOGRGYGLOMAN-UZTOHYMASA-N. The full InChI is InChI=1S/C28H33N3O5/c1-17(2)12-14-36-22-11-10-18(15-23(22)34-3)27-24-25(20-8-4-5-9-21(20)32)29-30-26(24)28(33)31(27)16-19-7-6-13-35-19/h4-5,8-11,15,17,19,27,32H,6-7,12-14,16H2,1-3H3,(H,29,30)/t19-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 491.59 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136767190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).