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

C20H20BrN5O2 — CID 58365467

IUPAC5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxy-3-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(Br)cn1
InChIInChI=1S/C20H20BrN5O2/c1-20(2,3)17-14-15(24-25-17)19(27)26(13-8-7-11(21)10-23-13)16(14)12-6-5-9-22-18(12)28-4/h5-10,16H,1-4H3,(H,24,25)
InChIKeyADWNQHSDAGSUJD-UHFFFAOYSA-N
MW442.32 g/mol
LogP4.02
Rot. Bonds3

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

5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxy-3-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365467) has the molecular formula C20H20BrN5O2 and a molecular weight of 442.32 g/mol. Its IUPAC name is 5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxy-3-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxy-3-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365467
Molecular FormulaC20H20BrN5O2
Molecular Weight442.32 g/mol
Exact Mass441.08
IUPAC Name5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxy-3-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(Br)cn1
InChIInChI=1S/C20H20BrN5O2/c1-20(2,3)17-14-15(24-25-17)19(27)26(13-8-7-11(21)10-23-13)16(14)12-6-5-9-22-18(12)28-4/h5-10,16H,1-4H3,(H,24,25)
InChIKeyADWNQHSDAGSUJD-UHFFFAOYSA-N
XLogP4.02
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 58365322
CID 58365322
CID 58365336
CID 58365336
CID 58365341
CID 58365341
CID 58365468
CID 58365468
CID 58365599
CID 58365599
CID 58365610
CID 58365610
CID 58365805
CID 58365805
CID 58365853
CID 58365853
CID 58365907
CID 58365907
CID 58366026
CID 58366026
CID 58366075
CID 58366075
CID 58366096
CID 58366096

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxy-3-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxy-3-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365467) is 5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxy-3-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxy-3-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxy-3-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COc1ncccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(Br)cn1.
What is the InChIKey of 5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxy-3-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is ADWNQHSDAGSUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O2/c1-20(2,3)17-14-15(24-25-17)19(27)26(13-8-7-11(21)10-23-13)16(14)12-6-5-9-22-18(12)28-4/h5-10,16H,1-4H3,(H,24,25).
What are the key properties of 5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxy-3-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxy-3-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 442.32 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-pyridinyl)-3-tert-butyl-4-(2-methoxy-3-pyridinyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).