5-benzyl-4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C29H28ClN3O2 — CID 135587061

IUPAC5-benzyl-4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(O)c(-c2n[nH]c3c2C(c2ccc(C(C)(C)C)cc2)N(Cc2ccccc2)C3=O)cc1Cl
InChIInChI=1S/C29H28ClN3O2/c1-17-14-23(34)21(15-22(17)30)25-24-26(32-31-25)28(35)33(16-18-8-6-5-7-9-18)27(24)19-10-12-20(13-11-19)29(2,3)4/h5-15,27,34H,16H2,1-4H3,(H,31,32)
InChIKeyFIFDALOUIICMCA-UHFFFAOYSA-N
MW486.02 g/mol
LogP6.79
Rot. Bonds4

About 5-benzyl-4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-benzyl-4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135587061) has the molecular formula C29H28ClN3O2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 5-benzyl-4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-benzyl-4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135587061
Molecular FormulaC29H28ClN3O2
Molecular Weight486.02 g/mol
Exact Mass485.19
IUPAC Name5-benzyl-4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCc1cc(O)c(-c2n[nH]c3c2C(c2ccc(C(C)(C)C)cc2)N(Cc2ccccc2)C3=O)cc1Cl
InChIInChI=1S/C29H28ClN3O2/c1-17-14-23(34)21(15-22(17)30)25-24-26(32-31-25)28(35)33(16-18-8-6-5-7-9-18)27(24)19-10-12-20(13-11-19)29(2,3)4/h5-15,27,34H,16H2,1-4H3,(H,31,32)
InChIKeyFIFDALOUIICMCA-UHFFFAOYSA-N
XLogP6.79
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587078
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587268
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethylphenyl)-5-[(4-fluorophenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587208
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3,4-dichlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4893320
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587126
(4S)-5-benzyl-3-(2-hydroxy-4-methylphenyl)-4-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136784031
4-(4-bromophenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587249
5-benzyl-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-ethoxy-4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587091
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587251
(4R)-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 2026967
5-benzyl-4-(4-chlorophenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135586284
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(4-ethylphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4971072

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-benzyl-4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135587061) is 5-benzyl-4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-benzyl-4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-benzyl-4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is Cc1cc(O)c(-c2n[nH]c3c2C(c2ccc(C(C)(C)C)cc2)N(Cc2ccccc2)C3=O)cc1Cl.
What is the InChIKey of 5-benzyl-4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is FIFDALOUIICMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O2/c1-17-14-23(34)21(15-22(17)30)25-24-26(32-31-25)28(35)33(16-18-8-6-5-7-9-18)27(24)19-10-12-20(13-11-19)29(2,3)4/h5-15,27,34H,16H2,1-4H3,(H,31,32).
What are the key properties of 5-benzyl-4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-benzyl-4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 486.02 g/mol, XLogP of 6.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-(4-tert-butylphenyl)-3-(5-chloro-2-hydroxy-4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135587061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).