4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C22H21Cl2N3O2 — CID 43858845

IUPAC4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(Cl)c(Cl)c2)N(CC(C)C)C3=O)cc1
InChIInChI=1S/C22H21Cl2N3O2/c1-12(2)11-27-21(14-6-9-16(23)17(24)10-14)18-19(25-26-20(18)22(27)28)13-4-7-15(29-3)8-5-13/h4-10,12,21H,11H2,1-3H3,(H,25,26)
InChIKeyZDZIGQRFNMRDPV-UHFFFAOYSA-N
MW430.34 g/mol
LogP5.59
Rot. Bonds5

About 4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858845) has the molecular formula C22H21Cl2N3O2 and a molecular weight of 430.34 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43858845
Molecular FormulaC22H21Cl2N3O2
Molecular Weight430.34 g/mol
Exact Mass429.10
IUPAC Name4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(Cl)c(Cl)c2)N(CC(C)C)C3=O)cc1
InChIInChI=1S/C22H21Cl2N3O2/c1-12(2)11-27-21(14-6-9-16(23)17(24)10-14)18-19(25-26-20(18)22(27)28)13-4-7-15(29-3)8-5-13/h4-10,12,21H,11H2,1-3H3,(H,25,26)
InChIKeyZDZIGQRFNMRDPV-UHFFFAOYSA-N
XLogP5.59
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857500
4-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859246
3-(4-methoxyphenyl)-5-(2-methylpropyl)-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859298
3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857553
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)-5-(2-methylpropyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857977
3-(4-chlorophenyl)-5-(2-methylpropyl)-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858112
4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-methylphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856469
4-(4-chlorophenyl)-5-(2-methoxyethyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858801
3,4-bis(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858512
5-benzyl-3-(4-chlorophenyl)-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857444
3,4-bis(4-chlorophenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857731

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858845) is 4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(-c2n[nH]c3c2C(c2ccc(Cl)c(Cl)c2)N(CC(C)C)C3=O)cc1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is ZDZIGQRFNMRDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2/c1-12(2)11-27-21(14-6-9-16(23)17(24)10-14)18-19(25-26-20(18)22(27)28)13-4-7-15(29-3)8-5-13/h4-10,12,21H,11H2,1-3H3,(H,25,26).
What are the key properties of 4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 430.34 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)-5-(2-methylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).