4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C21H20BrN3O2 — CID 43858899

IUPAC4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(Br)cc2)N(C(C)C)C3=O)cc1
InChIInChI=1S/C21H20BrN3O2/c1-12(2)25-20(14-4-8-15(22)9-5-14)17-18(23-24-19(17)21(25)26)13-6-10-16(27-3)11-7-13/h4-12,20H,1-3H3,(H,23,24)
InChIKeyDFWVYUPJPWWCTG-UHFFFAOYSA-N
MW426.31 g/mol
LogP4.80
Rot. Bonds4

About 4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858899) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43858899
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(Br)cc2)N(C(C)C)C3=O)cc1
InChIInChI=1S/C21H20BrN3O2/c1-12(2)25-20(14-4-8-15(22)9-5-14)17-18(23-24-19(17)21(25)26)13-6-10-16(27-3)11-7-13/h4-12,20H,1-3H3,(H,23,24)
InChIKeyDFWVYUPJPWWCTG-UHFFFAOYSA-N
XLogP4.80
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 40994923
4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858916
5-benzyl-4-(4-bromophenyl)-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858920
3-(4-methoxyphenyl)-5-propan-2-yl-4-(3-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859032
3,4-diphenyl-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855100
4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-(2-morpholin-4-ylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858896
3-phenyl-4-(4-phenylmethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856076
3-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857767
(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-fluorophenyl)-3,5-bis(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 58045326
3-(4-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857529
3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858494

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858899) is 4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(-c2n[nH]c3c2C(c2ccc(Br)cc2)N(C(C)C)C3=O)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is DFWVYUPJPWWCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-12(2)25-20(14-4-8-15(22)9-5-14)17-18(23-24-19(17)21(25)26)13-6-10-16(27-3)11-7-13/h4-12,20H,1-3H3,(H,23,24).
What are the key properties of 4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 426.31 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-propan-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).