5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C23H24ClN3O3 — CID 135669706

IUPAC5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2C1c1cccc(OCC)c1
InChIInChI=1S/C23H24ClN3O3/c1-3-5-11-27-22(14-7-6-8-16(12-14)30-4-2)19-20(25-26-21(19)23(27)29)17-13-15(24)9-10-18(17)28/h6-10,12-13,22,28H,3-5,11H2,1-2H3,(H,25,26)
InChIKeyQRLGRUSPSNZRQV-UHFFFAOYSA-N
MW425.92 g/mol
LogP5.18
Rot. Bonds7

About 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669706) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135669706
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2C1c1cccc(OCC)c1
InChIInChI=1S/C23H24ClN3O3/c1-3-5-11-27-22(14-7-6-8-16(12-14)30-4-2)19-20(25-26-21(19)23(27)29)17-13-15(24)9-10-18(17)28/h6-10,12-13,22,28H,3-5,11H2,1-2H3,(H,25,26)
InChIKeyQRLGRUSPSNZRQV-UHFFFAOYSA-N
XLogP5.18
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.92
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-2-hydroxyphenyl)-5-pentyl-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669754
5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669702
(4R)-4-(3-butoxyphenyl)-5-butyl-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902991
4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670113
4-(3-butoxyphenyl)-5-butyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586885
4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670215
3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669497
3-(5-chloro-2-hydroxyphenyl)-4-(4-pentoxyphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669748
(4S)-4-(3-ethoxyphenyl)-5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136833902
3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669635
(4R)-5-butyl-3-(2-hydroxyphenyl)-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136810843
3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669506

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669706) is 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCN1C(=O)c2[nH]nc(-c3cc(Cl)ccc3O)c2C1c1cccc(OCC)c1.
What is the InChIKey of 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is QRLGRUSPSNZRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-3-5-11-27-22(14-7-6-8-16(12-14)30-4-2)19-20(25-26-21(19)23(27)29)17-13-15(24)9-10-18(17)28/h6-10,12-13,22,28H,3-5,11H2,1-2H3,(H,25,26).
What are the key properties of 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 425.92 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(5-chloro-2-hydroxyphenyl)-4-(3-ethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).