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

C34H30ClN3O4 — CID 43858228

IUPAC3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CCN2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3C2c2ccc(OCc3ccccc3)cc2)cc1OC
InChIInChI=1S/C34H30ClN3O4/c1-40-28-17-8-22(20-29(28)41-2)18-19-38-33(25-11-15-27(16-12-25)42-21-23-6-4-3-5-7-23)30-31(36-37-32(30)34(38)39)24-9-13-26(35)14-10-24/h3-17,20,33H,18-19,21H2,1-2H3,(H,36,37)
InChIKeyTZMBRFNSLPGZRZ-UHFFFAOYSA-N
MW580.08 g/mol
LogP7.11
Rot. Bonds10

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

3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858228) has the molecular formula C34H30ClN3O4 and a molecular weight of 580.08 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43858228
Molecular FormulaC34H30ClN3O4
Molecular Weight580.08 g/mol
Exact Mass579.19
IUPAC Name3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(CCN2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3C2c2ccc(OCc3ccccc3)cc2)cc1OC
InChIInChI=1S/C34H30ClN3O4/c1-40-28-17-8-22(20-29(28)41-2)18-19-38-33(25-11-15-27(16-12-25)42-21-23-6-4-3-5-7-23)30-31(36-37-32(30)34(38)39)24-9-13-26(35)14-10-24/h3-17,20,33H,18-19,21H2,1-2H3,(H,36,37)
InChIKeyTZMBRFNSLPGZRZ-UHFFFAOYSA-N
XLogP7.11
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.08
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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)-4-(3-methoxy-4-phenylmethoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858261
4-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855367
5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-hydroxyphenyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855211
4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856108
5-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-bis(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856217
3-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857484
5-benzyl-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857238
3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857731
(4R)-4-(4-bromophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 94860220
4-[4-[(4-chlorophenyl)methoxy]phenyl]-5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859401
5-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859334

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858228) is 3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3C2c2ccc(OCc3ccccc3)cc2)cc1OC.
What is the InChIKey of 3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is TZMBRFNSLPGZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN3O4/c1-40-28-17-8-22(20-29(28)41-2)18-19-38-33(25-11-15-27(16-12-25)42-21-23-6-4-3-5-7-23)30-31(36-37-32(30)34(38)39)24-9-13-26(35)14-10-24/h3-17,20,33H,18-19,21H2,1-2H3,(H,36,37).
What are the key properties of 3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 580.08 g/mol, XLogP of 7.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).