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

C30H29N3O5 — CID 135657188

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCC(C)CCOc1cccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C30H29N3O5/c1-18(2)12-13-36-21-7-5-6-20(15-21)29-26-27(22-8-3-4-9-23(22)34)31-32-28(26)30(35)33(29)16-19-10-11-24-25(14-19)38-17-37-24/h3-11,14-15,18,29,34H,12-13,16-17H2,1-2H3,(H,31,32)
InChIKeyRLBNSANVVKUPHA-UHFFFAOYSA-N
MW511.58 g/mol
LogP5.68
Rot. Bonds8

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

5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135657188) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135657188
Molecular FormulaC30H29N3O5
Molecular Weight511.58 g/mol
Exact Mass511.21
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCC(C)CCOc1cccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C30H29N3O5/c1-18(2)12-13-36-21-7-5-6-20(15-21)29-26-27(22-8-3-4-9-23(22)34)31-32-28(26)30(35)33(29)16-19-10-11-24-25(14-19)38-17-37-24/h3-11,14-15,18,29,34H,12-13,16-17H2,1-2H3,(H,31,32)
InChIKeyRLBNSANVVKUPHA-UHFFFAOYSA-N
XLogP5.68
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzodioxol-5-ylmethyl)-4-(3-butoxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855874
(4S)-5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-(4-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135948659
(4R)-5-(1,3-benzodioxol-5-ylmethyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135948656
5-[(4-fluorophenyl)methyl]-3-(2-hydroxy-3,5-dimethylphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586461
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858181
(4S)-4-(3-butoxyphenyl)-5-ethyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784081
3-(5-chloro-2-hydroxyphenyl)-5-(2-hydroxyethyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669454
(4R)-4-(3-butoxyphenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902991
5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675324
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
(4S)-3-(2-hydroxyphenyl)-5-(3-propan-2-yloxypropyl)-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767381
(4R)-4-(3-butoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902905

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135657188) is 5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CC(C)CCOc1cccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is RLBNSANVVKUPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-18(2)12-13-36-21-7-5-6-20(15-21)29-26-27(22-8-3-4-9-23(22)34)31-32-28(26)30(35)33(29)16-19-10-11-24-25(14-19)38-17-37-24/h3-11,14-15,18,29,34H,12-13,16-17H2,1-2H3,(H,31,32).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 511.58 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyphenyl)-4-[3-(3-methylbutoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135657188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).