5-[4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-N-methyl-1,2-oxazole-3-carboxamide

C27H27N5O4 — CID 58045114

IUPAC5-[4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-N-methyl-1,2-oxazole-3-carboxamide
SMILESCNC(=O)c1cc(-c2ccc(N3C(=O)c4n[nH]c(C(C)(C)C)c4C3c3ccccc3OC)cc2)on1
InChIInChI=1S/C27H27N5O4/c1-27(2,3)24-21-22(29-30-24)26(34)32(23(21)17-8-6-7-9-19(17)35-5)16-12-10-15(11-13-16)20-14-18(31-36-20)25(33)28-4/h6-14,23H,1-5H3,(H,28,33)(H,29,30)
InChIKeyFJDIKWSGKRTKCS-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.48
Rot. Bonds5

About 5-[4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-N-methyl-1,2-oxazole-3-carboxamide

5-[4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-N-methyl-1,2-oxazole-3-carboxamide (PubChem CID 58045114) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is 5-[4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-N-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-N-methyl-1,2-oxazole-3-carboxamide
PubChem CID58045114
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name5-[4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-N-methyl-1,2-oxazole-3-carboxamide
SMILESCNC(=O)c1cc(-c2ccc(N3C(=O)c4n[nH]c(C(C)(C)C)c4C3c3ccccc3OC)cc2)on1
InChIInChI=1S/C27H27N5O4/c1-27(2,3)24-21-22(29-30-24)26(34)32(23(21)17-8-6-7-9-19(17)35-5)16-12-10-15(11-13-16)20-14-18(31-36-20)25(33)28-4/h6-14,23H,1-5H3,(H,28,33)(H,29,30)
InChIKeyFJDIKWSGKRTKCS-UHFFFAOYSA-N
XLogP4.48
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-N-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-N-methyl-1,2-oxazole-3-carboxamide (CID 58045114) is 5-[4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-N-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-N-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-N-methyl-1,2-oxazole-3-carboxamide is CNC(=O)c1cc(-c2ccc(N3C(=O)c4n[nH]c(C(C)(C)C)c4C3c3ccccc3OC)cc2)on1.
What is the InChIKey of 5-[4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-N-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is FJDIKWSGKRTKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-27(2,3)24-21-22(29-30-24)26(34)32(23(21)17-8-6-7-9-19(17)35-5)16-12-10-15(11-13-16)20-14-18(31-36-20)25(33)28-4/h6-14,23H,1-5H3,(H,28,33)(H,29,30).
What are the key properties of 5-[4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-N-methyl-1,2-oxazole-3-carboxamide?
5-[4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-N-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 485.54 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-tert-butyl-4-(2-methoxyphenyl)-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl]-N-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 58045114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).