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

C24H27N3O4 — CID 136784091

IUPAC(4S)-4-(3-ethoxy-4-propoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CC)cc1OCC
InChIInChI=1S/C24H27N3O4/c1-4-13-31-18-12-11-15(14-19(18)30-6-3)23-20-21(16-9-7-8-10-17(16)28)25-26-22(20)24(29)27(23)5-2/h7-12,14,23,28H,4-6,13H2,1-3H3,(H,25,26)/t23-/m0/s1
InChIKeyQUPBNEBVQKKLBF-QHCPKHFHSA-N
MW421.50 g/mol
LogP4.53
Rot. Bonds8

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

(4S)-4-(3-ethoxy-4-propoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136784091) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (4S)-4-(3-ethoxy-4-propoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-4-(3-ethoxy-4-propoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID136784091
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(4S)-4-(3-ethoxy-4-propoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CC)cc1OCC
InChIInChI=1S/C24H27N3O4/c1-4-13-31-18-12-11-15(14-19(18)30-6-3)23-20-21(16-9-7-8-10-17(16)28)25-26-22(20)24(29)27(23)5-2/h7-12,14,23,28H,4-6,13H2,1-3H3,(H,25,26)/t23-/m0/s1
InChIKeyQUPBNEBVQKKLBF-QHCPKHFHSA-N
XLogP4.53
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(3,4-diethoxyphenyl)-3-(2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902954
4-(3-ethoxy-4-propoxyphenyl)-3-(2-hydroxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546689
(4R)-5-butyl-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767528
4-(4-butoxy-3-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555233
4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555229
(4S)-4-(3-ethoxy-4-pentoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767349
3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-propoxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669660
4-(4-ethoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657178
4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555271
(4R)-4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902829
4-(3,4-diethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657165
(4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767456

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-ethoxy-4-propoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-4-(3-ethoxy-4-propoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136784091) is (4S)-4-(3-ethoxy-4-propoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-4-(3-ethoxy-4-propoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-4-(3-ethoxy-4-propoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CC)cc1OCC.
What is the InChIKey of (4S)-4-(3-ethoxy-4-propoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is QUPBNEBVQKKLBF-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-4-13-31-18-12-11-15(14-19(18)30-6-3)23-20-21(16-9-7-8-10-17(16)28)25-26-22(20)24(29)27(23)5-2/h7-12,14,23,28H,4-6,13H2,1-3H3,(H,25,26)/t23-/m0/s1.
What are the key properties of (4S)-4-(3-ethoxy-4-propoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4S)-4-(3-ethoxy-4-propoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 421.50 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-ethoxy-4-propoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136784091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).