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

C29H28ClN3O5 — CID 43857484

IUPAC3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C29H28ClN3O5/c1-35-20-10-11-21(23(16-20)37-3)28-25-26(18-6-8-19(30)9-7-18)31-32-27(25)29(34)33(28)14-13-17-5-12-22(36-2)24(15-17)38-4/h5-12,15-16,28H,13-14H2,1-4H3,(H,31,32)
InChIKeyPQOJDMUMTMSMAT-UHFFFAOYSA-N
MW534.01 g/mol
LogP5.55
Rot. Bonds9

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

3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43857484) has the molecular formula C29H28ClN3O5 and a molecular weight of 534.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43857484
Molecular FormulaC29H28ClN3O5
Molecular Weight534.01 g/mol
Exact Mass533.17
IUPAC Name3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C29H28ClN3O5/c1-35-20-10-11-21(23(16-20)37-3)28-25-26(18-6-8-19(30)9-7-18)31-32-27(25)29(34)33(28)14-13-17-5-12-22(36-2)24(15-17)38-4/h5-12,15-16,28H,13-14H2,1-4H3,(H,31,32)
InChIKeyPQOJDMUMTMSMAT-UHFFFAOYSA-N
XLogP5.55
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.01
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,4-dimethoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855350
3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858122
3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858228
4-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-5-[(4-methylphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858570
(4R)-4-(4-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 94860220
3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857731
3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-(3-morpholin-4-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857480
5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856217
4-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858825
4-(3,4-dimethoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856461
4-(2,4-dimethoxyphenyl)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856425
3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857754

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43857484) is 3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(C2c3c(-c4ccc(Cl)cc4)n[nH]c3C(=O)N2CCc2ccc(OC)c(OC)c2)c(OC)c1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is PQOJDMUMTMSMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O5/c1-35-20-10-11-21(23(16-20)37-3)28-25-26(18-6-8-19(30)9-7-18)31-32-27(25)29(34)33(28)14-13-17-5-12-22(36-2)24(15-17)38-4/h5-12,15-16,28H,13-14H2,1-4H3,(H,31,32).
What are the key properties of 3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 534.01 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43857484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).