7-[5-(1,3-oxazol-2-ylmethyl)-6-oxo-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3H-1,3-benzoxazol-2-one

C28H19N5O5 — CID 155686040

IUPAC7-[5-(1,3-oxazol-2-ylmethyl)-6-oxo-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3H-1,3-benzoxazol-2-one
SMILESO=C1c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C(c2cccc(Oc3ccccc3)c2)N1Cc1ncco1
InChIInChI=1S/C28H19N5O5/c34-27-24-22(23(31-32-24)19-10-5-11-20-26(19)38-28(35)30-20)25(33(27)15-21-29-12-13-36-21)16-6-4-9-18(14-16)37-17-7-2-1-3-8-17/h1-14,25H,15H2,(H,30,35)(H,31,32)
InChIKeyCPTFWGZOBRSYKH-UHFFFAOYSA-N
MW505.49 g/mol
LogP5.04
Rot. Bonds6

About 7-[5-(1,3-oxazol-2-ylmethyl)-6-oxo-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3H-1,3-benzoxazol-2-one

7-[5-(1,3-oxazol-2-ylmethyl)-6-oxo-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 155686040) has the molecular formula C28H19N5O5 and a molecular weight of 505.49 g/mol. Its IUPAC name is 7-[5-(1,3-oxazol-2-ylmethyl)-6-oxo-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-[5-(1,3-oxazol-2-ylmethyl)-6-oxo-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3H-1,3-benzoxazol-2-one
PubChem CID155686040
Molecular FormulaC28H19N5O5
Molecular Weight505.49 g/mol
Exact Mass505.14
IUPAC Name7-[5-(1,3-oxazol-2-ylmethyl)-6-oxo-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3H-1,3-benzoxazol-2-one
SMILESO=C1c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C(c2cccc(Oc3ccccc3)c2)N1Cc1ncco1
InChIInChI=1S/C28H19N5O5/c34-27-24-22(23(31-32-24)19-10-5-11-20-26(19)38-28(35)30-20)25(33(27)15-21-29-12-13-36-21)16-6-4-9-18(14-16)37-17-7-2-1-3-8-17/h1-14,25H,15H2,(H,30,35)(H,31,32)
InChIKeyCPTFWGZOBRSYKH-UHFFFAOYSA-N
XLogP5.04
TPSA130.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(1,3-oxazol-2-ylmethyl)-6-oxo-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-[5-(1,3-oxazol-2-ylmethyl)-6-oxo-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3H-1,3-benzoxazol-2-one (CID 155686040) is 7-[5-(1,3-oxazol-2-ylmethyl)-6-oxo-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-[5-(1,3-oxazol-2-ylmethyl)-6-oxo-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-[5-(1,3-oxazol-2-ylmethyl)-6-oxo-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3H-1,3-benzoxazol-2-one is O=C1c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C(c2cccc(Oc3ccccc3)c2)N1Cc1ncco1.
What is the InChIKey of 7-[5-(1,3-oxazol-2-ylmethyl)-6-oxo-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is CPTFWGZOBRSYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5O5/c34-27-24-22(23(31-32-24)19-10-5-11-20-26(19)38-28(35)30-20)25(33(27)15-21-29-12-13-36-21)16-6-4-9-18(14-16)37-17-7-2-1-3-8-17/h1-14,25H,15H2,(H,30,35)(H,31,32).
What are the key properties of 7-[5-(1,3-oxazol-2-ylmethyl)-6-oxo-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3H-1,3-benzoxazol-2-one?
7-[5-(1,3-oxazol-2-ylmethyl)-6-oxo-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 505.49 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(1,3-oxazol-2-ylmethyl)-6-oxo-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 155686040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).