3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C24H25N3O3S — CID 43858535

IUPAC3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(SC)cc2)N(CC2CCCO2)C3=O)cc1
InChIInChI=1S/C24H25N3O3S/c1-29-17-9-5-15(6-10-17)21-20-22(26-25-21)24(28)27(14-18-4-3-13-30-18)23(20)16-7-11-19(31-2)12-8-16/h5-12,18,23H,3-4,13-14H2,1-2H3,(H,25,26)
InChIKeyBTLCCQSMRHVDQD-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.53
Rot. Bonds6

About 3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43858535) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43858535
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2ccc(SC)cc2)N(CC2CCCO2)C3=O)cc1
InChIInChI=1S/C24H25N3O3S/c1-29-17-9-5-15(6-10-17)21-20-22(26-25-21)24(28)27(14-18-4-3-13-30-18)23(20)16-7-11-19(31-2)12-8-16/h5-12,18,23H,3-4,13-14H2,1-2H3,(H,25,26)
InChIKeyBTLCCQSMRHVDQD-UHFFFAOYSA-N
XLogP4.53
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858353
3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856922
3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856185
4-[4-(3-methylbutoxy)phenyl]-3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857084
3-(4-chlorophenyl)-4-[4-(3-methylbutoxy)phenyl]-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858143
3-(4-chlorophenyl)-5-[(4-methoxyphenyl)methyl]-4-(4-methylsulfanylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857464
4-(4-chlorophenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855571
4-(4-butoxy-3-methoxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855917
4-(3-bromophenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855650
4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855494
3,4-bis(4-methoxyphenyl)-5-(3-morpholin-4-ylpropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858510
4-(4-fluorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135785604

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43858535) is 3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(-c2n[nH]c3c2C(c2ccc(SC)cc2)N(CC2CCCO2)C3=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is BTLCCQSMRHVDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-29-17-9-5-15(6-10-17)21-20-22(26-25-21)24(28)27(14-18-4-3-13-30-18)23(20)16-7-11-19(31-2)12-8-16/h5-12,18,23H,3-4,13-14H2,1-2H3,(H,25,26).
What are the key properties of 3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 435.55 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43858535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).