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

C20H21N7OS — CID 15958159

IUPAC7-cyclohexyl-6-(4-methylsulfinylphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
SMILESCS(=O)c1ccc(-c2cnc3c(-c4nn[nH]n4)cnn3c2C2CCCCC2)cc1
InChIInChI=1S/C20H21N7OS/c1-29(28)15-9-7-13(8-10-15)16-11-21-20-17(19-23-25-26-24-19)12-22-27(20)18(16)14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,23,24,25,26)
InChIKeyQWGDMSDMCOHWNI-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.36
Rot. Bonds4

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

7-cyclohexyl-6-(4-methylsulfinylphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 15958159) has the molecular formula C20H21N7OS and a molecular weight of 407.50 g/mol. Its IUPAC name is 7-cyclohexyl-6-(4-methylsulfinylphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-cyclohexyl-6-(4-methylsulfinylphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
PubChem CID15958159
Molecular FormulaC20H21N7OS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC Name7-cyclohexyl-6-(4-methylsulfinylphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
SMILESCS(=O)c1ccc(-c2cnc3c(-c4nn[nH]n4)cnn3c2C2CCCCC2)cc1
InChIInChI=1S/C20H21N7OS/c1-29(28)15-9-7-13(8-10-15)16-11-21-20-17(19-23-25-26-24-19)12-22-27(20)18(16)14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,23,24,25,26)
InChIKeyQWGDMSDMCOHWNI-UHFFFAOYSA-N
XLogP3.36
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-6-(4-methylsulfinylphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 7-cyclohexyl-6-(4-methylsulfinylphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine (CID 15958159) is 7-cyclohexyl-6-(4-methylsulfinylphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-cyclohexyl-6-(4-methylsulfinylphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-cyclohexyl-6-(4-methylsulfinylphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine is CS(=O)c1ccc(-c2cnc3c(-c4nn[nH]n4)cnn3c2C2CCCCC2)cc1.
What is the InChIKey of 7-cyclohexyl-6-(4-methylsulfinylphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is QWGDMSDMCOHWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS/c1-29(28)15-9-7-13(8-10-15)16-11-21-20-17(19-23-25-26-24-19)12-22-27(20)18(16)14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H,23,24,25,26).
What are the key properties of 7-cyclohexyl-6-(4-methylsulfinylphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine?
7-cyclohexyl-6-(4-methylsulfinylphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 407.50 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-6-(4-methylsulfinylphenyl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 15958159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).