3-tert-butyl-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C23H26N4O3S — CID 58366057

IUPAC3-tert-butyl-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCSc1ccc(N2C(=O)c3n[nH]c(C(C)(C)C)c3C2c2cccnc2OCCO)cc1
InChIInChI=1S/C23H26N4O3S/c1-23(2,3)20-17-18(25-26-20)22(29)27(14-7-9-15(31-4)10-8-14)19(17)16-6-5-11-24-21(16)30-13-12-28/h5-11,19,28H,12-13H2,1-4H3,(H,25,26)
InChIKeyDFXLELIWAPYXSN-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.94
Rot. Bonds6

About 3-tert-butyl-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

3-tert-butyl-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58366057) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-tert-butyl-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58366057
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name3-tert-butyl-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCSc1ccc(N2C(=O)c3n[nH]c(C(C)(C)C)c3C2c2cccnc2OCCO)cc1
InChIInChI=1S/C23H26N4O3S/c1-23(2,3)20-17-18(25-26-20)22(29)27(14-7-9-15(31-4)10-8-14)19(17)16-6-5-11-24-21(16)30-13-12-28/h5-11,19,28H,12-13H2,1-4H3,(H,25,26)
InChIKeyDFXLELIWAPYXSN-UHFFFAOYSA-N
XLogP3.94
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58366057) is 3-tert-butyl-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-tert-butyl-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CSc1ccc(N2C(=O)c3n[nH]c(C(C)(C)C)c3C2c2cccnc2OCCO)cc1.
What is the InChIKey of 3-tert-butyl-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is DFXLELIWAPYXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-23(2,3)20-17-18(25-26-20)22(29)27(14-7-9-15(31-4)10-8-14)19(17)16-6-5-11-24-21(16)30-13-12-28/h5-11,19,28H,12-13H2,1-4H3,(H,25,26).
What are the key properties of 3-tert-butyl-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 438.55 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[2-(2-hydroxyethoxy)-3-pyridinyl]-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58366057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).