4-(4-bromophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C21H20BrN3O — CID 43856769

IUPAC4-(4-bromophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O/c1-3-12-25-20(15-8-10-16(22)11-9-15)17-18(23-24-19(17)21(25)26)14-6-4-13(2)5-7-14/h4-11,20H,3,12H2,1-2H3,(H,23,24)
InChIKeyDFTGZKSWVLPNHZ-UHFFFAOYSA-N
MW410.32 g/mol
LogP5.10
Rot. Bonds4

About 4-(4-bromophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-bromophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856769) has the molecular formula C21H20BrN3O and a molecular weight of 410.32 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856769
Molecular FormulaC21H20BrN3O
Molecular Weight410.32 g/mol
Exact Mass409.08
IUPAC Name4-(4-bromophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(Br)cc1
InChIInChI=1S/C21H20BrN3O/c1-3-12-25-20(15-8-10-16(22)11-9-15)17-18(23-24-19(17)21(25)26)14-6-4-13(2)5-7-14/h4-11,20H,3,12H2,1-2H3,(H,23,24)
InChIKeyDFTGZKSWVLPNHZ-UHFFFAOYSA-N
XLogP5.10
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.32
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-fluorophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856821
4-(4-ethylphenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856322
4-(4-bromophenyl)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856767
3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856401
4-(3,4-dichlorophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856717
4-(4-bromophenyl)-5-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856778
4-(4-bromophenyl)-3-(4-methylphenyl)-5-(3-morpholin-4-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856764
4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857091
4-(4-bromophenyl)-3-(4-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856756
(4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903088
4-(4-bromophenyl)-3-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858916
4-(4-methylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855131

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-bromophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856769) is 4-(4-bromophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-bromophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-bromophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is DFTGZKSWVLPNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O/c1-3-12-25-20(15-8-10-16(22)11-9-15)17-18(23-24-19(17)21(25)26)14-6-4-13(2)5-7-14/h4-11,20H,3,12H2,1-2H3,(H,23,24).
What are the key properties of 4-(4-bromophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-bromophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 410.32 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).