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

C22H23N3OS — CID 43856401

IUPAC3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(SC)cc1
InChIInChI=1S/C22H23N3OS/c1-4-13-25-21(16-9-11-17(27-3)12-10-16)18-19(23-24-20(18)22(25)26)15-7-5-14(2)6-8-15/h5-12,21H,4,13H2,1-3H3,(H,23,24)
InChIKeyKVNDABKWVLSWGJ-UHFFFAOYSA-N
MW377.51 g/mol
LogP5.06
Rot. Bonds5

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

3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43856401) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43856401
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(SC)cc1
InChIInChI=1S/C22H23N3OS/c1-4-13-25-21(16-9-11-17(27-3)12-10-16)18-19(23-24-20(18)22(25)26)15-7-5-14(2)6-8-15/h5-12,21H,4,13H2,1-3H3,(H,23,24)
InChIKeyKVNDABKWVLSWGJ-UHFFFAOYSA-N
XLogP5.06
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856769
5-benzyl-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856413
4-(3,4-dichlorophenyl)-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856717
5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856409
4-(4-methylsulfanylphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855312
4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857091
3-(4-chlorophenyl)-5-(3-methoxypropyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857445
(4S)-3-(2-hydroxy-5-methylphenyl)-4-(4-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903088
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856405
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 3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43856401) is 3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCN1C(=O)c2[nH]nc(-c3ccc(C)cc3)c2C1c1ccc(SC)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is KVNDABKWVLSWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-4-13-25-21(16-9-11-17(27-3)12-10-16)18-19(23-24-20(18)22(25)26)15-7-5-14(2)6-8-15/h5-12,21H,4,13H2,1-3H3,(H,23,24).
What are the key properties of 3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 377.51 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4-(4-methylsulfanylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43856401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).