3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C27H24ClN3O — CID 43857383

IUPAC3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C27H24ClN3O/c1-3-18-8-10-21(11-9-18)26-23-24(20-12-14-22(28)15-13-20)29-30-25(23)27(32)31(26)16-19-6-4-17(2)5-7-19/h4-15,26H,3,16H2,1-2H3,(H,29,30)
InChIKeyJSZSSOWNIVVYBA-UHFFFAOYSA-N
MW441.96 g/mol
LogP6.35
Rot. Bonds5

About 3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857383) has the molecular formula C27H24ClN3O and a molecular weight of 441.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43857383
Molecular FormulaC27H24ClN3O
Molecular Weight441.96 g/mol
Exact Mass441.16
IUPAC Name3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C27H24ClN3O/c1-3-18-8-10-21(11-9-18)26-23-24(20-12-14-22(28)15-13-20)29-30-25(23)27(32)31(26)16-19-6-4-17(2)5-7-19/h4-15,26H,3,16H2,1-2H3,(H,29,30)
InChIKeyJSZSSOWNIVVYBA-UHFFFAOYSA-N
XLogP6.35
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.96
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855146
4-(4-butoxyphenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856994
3-(4-chlorophenyl)-5-[(4-methylphenyl)methyl]-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857991
3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857367
4-(3-chlorophenyl)-5-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856649
4-(4-ethylphenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856322
5-benzyl-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856230
5-benzyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857238
5-[(4-chlorophenyl)methyl]-4-(2,4-dichlorophenyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856701
4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856778
4-(3,4-dichlorophenyl)-5-[(4-methylphenyl)methyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855634
4-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855587

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857383) is 3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2Cc2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is JSZSSOWNIVVYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O/c1-3-18-8-10-21(11-9-18)26-23-24(20-12-14-22(28)15-13-20)29-30-25(23)27(32)31(26)16-19-6-4-17(2)5-7-19/h4-15,26H,3,16H2,1-2H3,(H,29,30).
What are the key properties of 3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 441.96 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(4-ethylphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).