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

C26H22ClN3O2S — CID 43857464

IUPAC3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CN2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3C2c2ccc(SC)cc2)cc1
InChIInChI=1S/C26H22ClN3O2S/c1-32-20-11-3-16(4-12-20)15-30-25(18-7-13-21(33-2)14-8-18)22-23(28-29-24(22)26(30)31)17-5-9-19(27)10-6-17/h3-14,25H,15H2,1-2H3,(H,28,29)
InChIKeyMBAJPUNAJAXYCJ-UHFFFAOYSA-N
MW476.00 g/mol
LogP6.21
Rot. Bonds6

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

3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857464) has the molecular formula C26H22ClN3O2S and a molecular weight of 476.00 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43857464
Molecular FormulaC26H22ClN3O2S
Molecular Weight476.00 g/mol
Exact Mass475.11
IUPAC Name3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CN2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3C2c2ccc(SC)cc2)cc1
InChIInChI=1S/C26H22ClN3O2S/c1-32-20-11-3-16(4-12-20)15-30-25(18-7-13-21(33-2)14-8-18)22-23(28-29-24(22)26(30)31)17-5-9-19(27)10-6-17/h3-14,25H,15H2,1-2H3,(H,28,29)
InChIKeyMBAJPUNAJAXYCJ-UHFFFAOYSA-N
XLogP6.21
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857444
4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859401
4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858800
5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859079
3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857731
3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858494
3-(4-chlorophenyl)-4-(3-fluorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857859
5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856409
4-(4-chlorophenyl)-3-(4-methoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858790
3,4-bis(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858512
4-(3-bromophenyl)-3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857807
5-[(4-fluorophenyl)methyl]-4-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858446

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857464) is 3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(CN2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3C2c2ccc(SC)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is MBAJPUNAJAXYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2S/c1-32-20-11-3-16(4-12-20)15-30-25(18-7-13-21(33-2)14-8-18)22-23(28-29-24(22)26(30)31)17-5-9-19(27)10-6-17/h3-14,25H,15H2,1-2H3,(H,28,29).
What are the key properties of 3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 476.00 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).