3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C32H26ClN3O3 — CID 135669962

IUPAC3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(CN2C(=O)c3[nH]nc(-c4cc(Cl)ccc4O)c3C2c2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C32H26ClN3O3/c1-20-10-12-21(13-11-20)18-36-31(23-8-5-9-25(16-23)39-19-22-6-3-2-4-7-22)28-29(34-35-30(28)32(36)38)26-17-24(33)14-15-27(26)37/h2-17,31,37H,18-19H2,1H3,(H,34,35)
InChIKeyKJTPRRMPVDKMQP-UHFFFAOYSA-N
MW536.03 g/mol
LogP7.07
Rot. Bonds7

About 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135669962) has the molecular formula C32H26ClN3O3 and a molecular weight of 536.03 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135669962
Molecular FormulaC32H26ClN3O3
Molecular Weight536.03 g/mol
Exact Mass535.17
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1ccc(CN2C(=O)c3[nH]nc(-c4cc(Cl)ccc4O)c3C2c2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C32H26ClN3O3/c1-20-10-12-21(13-11-20)18-36-31(23-8-5-9-25(16-23)39-19-22-6-3-2-4-7-22)28-29(34-35-30(28)32(36)38)26-17-24(33)14-15-27(26)37/h2-17,31,37H,18-19H2,1H3,(H,34,35)
InChIKeyKJTPRRMPVDKMQP-UHFFFAOYSA-N
XLogP7.07
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669956
3-(2-hydroxy-3,5-dimethylphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586363
3-(5-chloro-2-hydroxyphenyl)-5-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670046
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670111
4-(3-butoxyphenyl)-3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670113
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670080
3-(5-chloro-2-hydroxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670264
5-benzyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857238
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(4-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669947
5-benzyl-4-(3-ethoxyphenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856572
5-benzyl-3-(5-chloro-2-hydroxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669894
5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-prop-2-enoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675324

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135669962) is 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1ccc(CN2C(=O)c3[nH]nc(-c4cc(Cl)ccc4O)c3C2c2cccc(OCc3ccccc3)c2)cc1.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is KJTPRRMPVDKMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClN3O3/c1-20-10-12-21(13-11-20)18-36-31(23-8-5-9-25(16-23)39-19-22-6-3-2-4-7-22)28-29(34-35-30(28)32(36)38)26-17-24(33)14-15-27(26)37/h2-17,31,37H,18-19H2,1H3,(H,34,35).
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 536.03 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxyphenyl)-5-[(4-methylphenyl)methyl]-4-(3-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135669962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).