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

C26H23N7O3 — CID 15958044

IUPAC6-[4-(1,3-benzodioxol-5-yloxy)phenyl]-7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
SMILESc1cc(-c2cnc3c(-c4nn[nH]n4)cnn3c2C2CCCCC2)ccc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C26H23N7O3/c1-2-4-17(5-3-1)24-20(13-27-26-21(14-28-33(24)26)25-29-31-32-30-25)16-6-8-18(9-7-16)36-19-10-11-22-23(12-19)35-15-34-22/h6-14,17H,1-5,15H2,(H,29,30,31,32)
InChIKeyRHWAFWZMVMMDBO-UHFFFAOYSA-N
MW481.52 g/mol
LogP5.15
Rot. Bonds5

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

6-[4-(1,3-benzodioxol-5-yloxy)phenyl]-7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 15958044) has the molecular formula C26H23N7O3 and a molecular weight of 481.52 g/mol. Its IUPAC name is 6-[4-(1,3-benzodioxol-5-yloxy)phenyl]-7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-[4-(1,3-benzodioxol-5-yloxy)phenyl]-7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
PubChem CID15958044
Molecular FormulaC26H23N7O3
Molecular Weight481.52 g/mol
Exact Mass481.19
IUPAC Name6-[4-(1,3-benzodioxol-5-yloxy)phenyl]-7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
SMILESc1cc(-c2cnc3c(-c4nn[nH]n4)cnn3c2C2CCCCC2)ccc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C26H23N7O3/c1-2-4-17(5-3-1)24-20(13-27-26-21(14-28-33(24)26)25-29-31-32-30-25)16-6-8-18(9-7-16)36-19-10-11-22-23(12-19)35-15-34-22/h6-14,17H,1-5,15H2,(H,29,30,31,32)
InChIKeyRHWAFWZMVMMDBO-UHFFFAOYSA-N
XLogP5.15
TPSA112.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-benzodioxol-5-yloxy)phenyl]-7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-[4-(1,3-benzodioxol-5-yloxy)phenyl]-7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine (CID 15958044) is 6-[4-(1,3-benzodioxol-5-yloxy)phenyl]-7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-[4-(1,3-benzodioxol-5-yloxy)phenyl]-7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-[4-(1,3-benzodioxol-5-yloxy)phenyl]-7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine is c1cc(-c2cnc3c(-c4nn[nH]n4)cnn3c2C2CCCCC2)ccc1Oc1ccc2c(c1)OCO2.
What is the InChIKey of 6-[4-(1,3-benzodioxol-5-yloxy)phenyl]-7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is RHWAFWZMVMMDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O3/c1-2-4-17(5-3-1)24-20(13-27-26-21(14-28-33(24)26)25-29-31-32-30-25)16-6-8-18(9-7-16)36-19-10-11-22-23(12-19)35-15-34-22/h6-14,17H,1-5,15H2,(H,29,30,31,32).
What are the key properties of 6-[4-(1,3-benzodioxol-5-yloxy)phenyl]-7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine?
6-[4-(1,3-benzodioxol-5-yloxy)phenyl]-7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 481.52 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-benzodioxol-5-yloxy)phenyl]-7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 15958044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).