3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C26H21Cl2N3O2 — CID 43857731

IUPAC3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CCN2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H21Cl2N3O2/c1-33-21-12-2-16(3-13-21)14-15-31-25(18-6-10-20(28)11-7-18)22-23(29-30-24(22)26(31)32)17-4-8-19(27)9-5-17/h2-13,25H,14-15H2,1H3,(H,29,30)
InChIKeyIWMQHCFEYJCVHP-UHFFFAOYSA-N
MW478.38 g/mol
LogP6.18
Rot. Bonds6

About 3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857731) has the molecular formula C26H21Cl2N3O2 and a molecular weight of 478.38 g/mol. Its IUPAC name is 3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43857731
Molecular FormulaC26H21Cl2N3O2
Molecular Weight478.38 g/mol
Exact Mass477.10
IUPAC Name3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CCN2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H21Cl2N3O2/c1-33-21-12-2-16(3-13-21)14-15-31-25(18-6-10-20(28)11-7-18)22-23(29-30-24(22)26(31)32)17-4-8-19(27)9-5-17/h2-13,25H,14-15H2,1H3,(H,29,30)
InChIKeyIWMQHCFEYJCVHP-UHFFFAOYSA-N
XLogP6.18
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.38
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858916
4-(4-chlorophenyl)-5-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858801
5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856356
3-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857652
5-benzyl-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857444
5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856409
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
3-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670158
3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857464
4-(3,4-dimethoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856461
5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859079

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857731) is 3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is IWMQHCFEYJCVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O2/c1-33-21-12-2-16(3-13-21)14-15-31-25(18-6-10-20(28)11-7-18)22-23(29-30-24(22)26(31)32)17-4-8-19(27)9-5-17/h2-13,25H,14-15H2,1H3,(H,29,30).
What are the key properties of 3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 478.38 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).