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

C22H24N4O2S — CID 58365961

IUPAC3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(SC)cc1
InChIInChI=1S/C22H24N4O2S/c1-22(2,3)19-16-17(24-25-19)21(27)26(13-8-10-14(29-5)11-9-13)18(16)15-7-6-12-23-20(15)28-4/h6-12,18H,1-5H3,(H,24,25)
InChIKeyKGBDFGPALQILEO-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.58
Rot. Bonds4

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

3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365961) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365961
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(SC)cc1
InChIInChI=1S/C22H24N4O2S/c1-22(2,3)19-16-17(24-25-19)21(27)26(13-8-10-14(29-5)11-9-13)18(16)15-7-6-12-23-20(15)28-4/h6-12,18H,1-5H3,(H,24,25)
InChIKeyKGBDFGPALQILEO-UHFFFAOYSA-N
XLogP4.58
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365961) is 3-tert-butyl-4-(2-methoxy-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-methoxy-3-pyridinyl)-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(SC)cc1.
What is the InChIKey of 3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is KGBDFGPALQILEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-22(2,3)19-16-17(24-25-19)21(27)26(13-8-10-14(29-5)11-9-13)18(16)15-7-6-12-23-20(15)28-4/h6-12,18H,1-5H3,(H,24,25).
What are the key properties of 3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 408.53 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2-methoxy-3-pyridinyl)-5-(4-methylsulfanylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).