6-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-1-[3-(1H-tetrazol-5-yl)phenyl]pyrazol-5-yl]quinoxaline

C33H26N8O — CID 177237043

IUPAC6-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-1-[3-(1H-tetrazol-5-yl)phenyl]pyrazol-5-yl]quinoxaline
SMILESCC(C)Oc1ccc(-c2ccc(-c3cc(-c4ccc5nccnc5c4)n(-c4cccc(-c5nnn[nH]5)c4)n3)cc2)cc1
InChIInChI=1S/C33H26N8O/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)35-17-16-34-29)41(38-30)27-5-3-4-26(18-27)33-36-39-40-37-33/h3-21H,1-2H3,(H,36,37,39,40)
InChIKeyVKZIRCVRSDUFNJ-UHFFFAOYSA-N
MW550.63 g/mol
LogP6.78
Rot. Bonds7

About 6-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-1-[3-(1H-tetrazol-5-yl)phenyl]pyrazol-5-yl]quinoxaline

6-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-1-[3-(1H-tetrazol-5-yl)phenyl]pyrazol-5-yl]quinoxaline (PubChem CID 177237043) has the molecular formula C33H26N8O and a molecular weight of 550.63 g/mol. Its IUPAC name is 6-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-1-[3-(1H-tetrazol-5-yl)phenyl]pyrazol-5-yl]quinoxaline.

Molecular Properties

Compound Name6-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-1-[3-(1H-tetrazol-5-yl)phenyl]pyrazol-5-yl]quinoxaline
PubChem CID177237043
Molecular FormulaC33H26N8O
Molecular Weight550.63 g/mol
Exact Mass550.22
IUPAC Name6-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-1-[3-(1H-tetrazol-5-yl)phenyl]pyrazol-5-yl]quinoxaline
SMILESCC(C)Oc1ccc(-c2ccc(-c3cc(-c4ccc5nccnc5c4)n(-c4cccc(-c5nnn[nH]5)c4)n3)cc2)cc1
InChIInChI=1S/C33H26N8O/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)35-17-16-34-29)41(38-30)27-5-3-4-26(18-27)33-36-39-40-37-33/h3-21H,1-2H3,(H,36,37,39,40)
InChIKeyVKZIRCVRSDUFNJ-UHFFFAOYSA-N
XLogP6.78
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-1-[3-(1H-tetrazol-5-yl)phenyl]pyrazol-5-yl]quinoxaline?
The IUPAC name of 6-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-1-[3-(1H-tetrazol-5-yl)phenyl]pyrazol-5-yl]quinoxaline (CID 177237043) is 6-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-1-[3-(1H-tetrazol-5-yl)phenyl]pyrazol-5-yl]quinoxaline.
What is the SMILES notation for 6-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-1-[3-(1H-tetrazol-5-yl)phenyl]pyrazol-5-yl]quinoxaline?
The canonical SMILES for 6-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-1-[3-(1H-tetrazol-5-yl)phenyl]pyrazol-5-yl]quinoxaline is CC(C)Oc1ccc(-c2ccc(-c3cc(-c4ccc5nccnc5c4)n(-c4cccc(-c5nnn[nH]5)c4)n3)cc2)cc1.
What is the InChIKey of 6-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-1-[3-(1H-tetrazol-5-yl)phenyl]pyrazol-5-yl]quinoxaline?
The InChIKey is VKZIRCVRSDUFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N8O/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)35-17-16-34-29)41(38-30)27-5-3-4-26(18-27)33-36-39-40-37-33/h3-21H,1-2H3,(H,36,37,39,40).
What are the key properties of 6-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-1-[3-(1H-tetrazol-5-yl)phenyl]pyrazol-5-yl]quinoxaline?
6-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-1-[3-(1H-tetrazol-5-yl)phenyl]pyrazol-5-yl]quinoxaline has a molecular weight of 550.63 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(4-propan-2-yloxyphenyl)phenyl]-1-[3-(1H-tetrazol-5-yl)phenyl]pyrazol-5-yl]quinoxaline is sourced from PubChem (CID 177237043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).