3-[3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

C34H26N6O3 — CID 177236992

IUPAC3-[3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)Oc1ccc(-c2ccc(-c3cc(-c4ccc5nccnc5c4)n(-c4cccc(-c5noc(=O)[nH]5)c4)n3)cc2)cc1
InChIInChI=1S/C34H26N6O3/c1-21(2)42-28-13-10-23(11-14-28)22-6-8-24(9-7-22)30-20-32(25-12-15-29-31(19-25)36-17-16-35-29)40(38-30)27-5-3-4-26(18-27)33-37-34(41)43-39-33/h3-21H,1-2H3,(H,37,39,41)
InChIKeyXZSMHCFGPOHBKH-UHFFFAOYSA-N
MW566.62 g/mol
LogP6.95
Rot. Bonds7

About 3-[3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177236992) has the molecular formula C34H26N6O3 and a molecular weight of 566.62 g/mol. Its IUPAC name is 3-[3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID177236992
Molecular FormulaC34H26N6O3
Molecular Weight566.62 g/mol
Exact Mass566.21
IUPAC Name3-[3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(C)Oc1ccc(-c2ccc(-c3cc(-c4ccc5nccnc5c4)n(-c4cccc(-c5noc(=O)[nH]5)c4)n3)cc2)cc1
InChIInChI=1S/C34H26N6O3/c1-21(2)42-28-13-10-23(11-14-28)22-6-8-24(9-7-22)30-20-32(25-12-15-29-31(19-25)36-17-16-35-29)40(38-30)27-5-3-4-26(18-27)33-37-34(41)43-39-33/h3-21H,1-2H3,(H,37,39,41)
InChIKeyXZSMHCFGPOHBKH-UHFFFAOYSA-N
XLogP6.95
TPSA111.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

6-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-1-[3-(1H-tetrazol-5-yl)phenyl]pyrazol-5-yl]quinoxaline
CID 177237043
3-[3-[3-(4-chlorophenyl)-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 177237177
3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-yl-1,2,4-triazol-1-yl]benzoic acid
CID 177237137
3-[5-quinoxalin-6-yl-3-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]pyrazol-1-yl]benzoic acid
CID 177236989
3-[5-(4-phenylphenyl)-3-quinoxalin-6-ylpyrazol-1-yl]benzoic acid
CID 177237060
3-[3-(5-prop-2-ynoxytetrazol-1-yl)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 155663791
2-[3-[4-(4-propoxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]pyridine-4-carboxylic acid
CID 177237061
3,5-bis[3-(difluoromethoxy)phenyl]-1-(3-methylphenyl)pyrazole
CID 19587059
3-(4-methoxyphenyl)-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole
CID 16751865
3,5-bis[3-(difluoromethoxy)phenyl]-1-phenylpyrazole
CID 17025617
1,3,5-triphenylpyrazole
CID 626614
5-iodo-2-quinoxalin-6-yl-1H-pyrimidin-6-one
CID 66316374

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 177236992) is 3-[3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is CC(C)Oc1ccc(-c2ccc(-c3cc(-c4ccc5nccnc5c4)n(-c4cccc(-c5noc(=O)[nH]5)c4)n3)cc2)cc1.
What is the InChIKey of 3-[3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is XZSMHCFGPOHBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N6O3/c1-21(2)42-28-13-10-23(11-14-28)22-6-8-24(9-7-22)30-20-32(25-12-15-29-31(19-25)36-17-16-35-29)40(38-30)27-5-3-4-26(18-27)33-37-34(41)43-39-33/h3-21H,1-2H3,(H,37,39,41).
What are the key properties of 3-[3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 566.62 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-5-quinoxalin-6-ylpyrazol-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177236992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).