4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C24H25N3O4 — CID 43855494

IUPAC4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CC2CCCO2)ccc1O
InChIInChI=1S/C24H25N3O4/c1-2-30-19-13-16(10-11-18(19)28)23-20-21(15-7-4-3-5-8-15)25-26-22(20)24(29)27(23)14-17-9-6-12-31-17/h3-5,7-8,10-11,13,17,23,28H,2,6,9,12,14H2,1H3,(H,25,26)
InChIKeyCJHWCRWULBDFQF-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.91
Rot. Bonds6

About 4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855494) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43855494
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CC2CCCO2)ccc1O
InChIInChI=1S/C24H25N3O4/c1-2-30-19-13-16(10-11-18(19)28)23-20-21(15-7-4-3-5-8-15)25-26-22(20)24(29)27(23)14-17-9-6-12-31-17/h3-5,7-8,10-11,13,17,23,28H,2,6,9,12,14H2,1H3,(H,25,26)
InChIKeyCJHWCRWULBDFQF-UHFFFAOYSA-N
XLogP3.91
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855494) is 4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1cc(C2c3c(-c4ccccc4)n[nH]c3C(=O)N2CC2CCCO2)ccc1O.
What is the InChIKey of 4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is CJHWCRWULBDFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-2-30-19-13-16(10-11-18(19)28)23-20-21(15-7-4-3-5-8-15)25-26-22(20)24(29)27(23)14-17-9-6-12-31-17/h3-5,7-8,10-11,13,17,23,28H,2,6,9,12,14H2,1H3,(H,25,26).
What are the key properties of 4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 419.48 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).