7-cyclohexyl-6-[4-(3-methylsulfonylphenoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine

C26H25N7O3S — CID 15958027

IUPAC7-cyclohexyl-6-[4-(3-methylsulfonylphenoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)c1cccc(Oc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)c1
InChIInChI=1S/C26H25N7O3S/c1-37(34,35)21-9-5-8-20(14-21)36-19-12-10-17(11-13-19)22-15-27-26-23(25-29-31-32-30-25)16-28-33(26)24(22)18-6-3-2-4-7-18/h5,8-16,18H,2-4,6-7H2,1H3,(H,29,30,31,32)
InChIKeySKKZLHPHYKPJJI-UHFFFAOYSA-N
MW515.60 g/mol
LogP4.82
Rot. Bonds6

About 7-cyclohexyl-6-[4-(3-methylsulfonylphenoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine

7-cyclohexyl-6-[4-(3-methylsulfonylphenoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 15958027) has the molecular formula C26H25N7O3S and a molecular weight of 515.60 g/mol. Its IUPAC name is 7-cyclohexyl-6-[4-(3-methylsulfonylphenoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-cyclohexyl-6-[4-(3-methylsulfonylphenoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
PubChem CID15958027
Molecular FormulaC26H25N7O3S
Molecular Weight515.60 g/mol
Exact Mass515.17
IUPAC Name7-cyclohexyl-6-[4-(3-methylsulfonylphenoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
SMILESCS(=O)(=O)c1cccc(Oc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)c1
InChIInChI=1S/C26H25N7O3S/c1-37(34,35)21-9-5-8-20(14-21)36-19-12-10-17(11-13-19)22-15-27-26-23(25-29-31-32-30-25)16-28-33(26)24(22)18-6-3-2-4-7-18/h5,8-16,18H,2-4,6-7H2,1H3,(H,29,30,31,32)
InChIKeySKKZLHPHYKPJJI-UHFFFAOYSA-N
XLogP4.82
TPSA128.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-6-[4-(3-methylsulfonylphenoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-cyclohexyl-6-[4-(3-methylsulfonylphenoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine (CID 15958027) is 7-cyclohexyl-6-[4-(3-methylsulfonylphenoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-cyclohexyl-6-[4-(3-methylsulfonylphenoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-cyclohexyl-6-[4-(3-methylsulfonylphenoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine is CS(=O)(=O)c1cccc(Oc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)c1.
What is the InChIKey of 7-cyclohexyl-6-[4-(3-methylsulfonylphenoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is SKKZLHPHYKPJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O3S/c1-37(34,35)21-9-5-8-20(14-21)36-19-12-10-17(11-13-19)22-15-27-26-23(25-29-31-32-30-25)16-28-33(26)24(22)18-6-3-2-4-7-18/h5,8-16,18H,2-4,6-7H2,1H3,(H,29,30,31,32).
What are the key properties of 7-cyclohexyl-6-[4-(3-methylsulfonylphenoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine?
7-cyclohexyl-6-[4-(3-methylsulfonylphenoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 515.60 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-6-[4-(3-methylsulfonylphenoxy)phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 15958027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).