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

C28H26F3N11O — CID 18445889

IUPAC7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine;2H-tetrazole
SMILESFC(F)(F)c1cccc(COc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)c1.c1nn[nH]n1
InChIInChI=1S/C27H24F3N7O.CH2N4/c28-27(29,30)20-8-4-5-17(13-20)16-38-21-11-9-18(10-12-21)22-14-31-26-23(25-33-35-36-34-25)15-32-37(26)24(22)19-6-2-1-3-7-19;1-2-4-5-3-1/h4-5,8-15,19H,1-3,6-7,16H2,(H,33,34,35,36);1H,(H,2,3,4,5)
InChIKeyXDDPKSPAHWHERV-UHFFFAOYSA-N
MW589.59 g/mol
LogP5.42
Rot. Bonds6

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

7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine;2H-tetrazole (PubChem CID 18445889) has the molecular formula C28H26F3N11O and a molecular weight of 589.59 g/mol. Its IUPAC name is 7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine;2H-tetrazole.

Molecular Properties

Compound Name7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine;2H-tetrazole
PubChem CID18445889
Molecular FormulaC28H26F3N11O
Molecular Weight589.59 g/mol
Exact Mass589.23
IUPAC Name7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine;2H-tetrazole
SMILESFC(F)(F)c1cccc(COc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)c1.c1nn[nH]n1
InChIInChI=1S/C27H24F3N7O.CH2N4/c28-27(29,30)20-8-4-5-17(13-20)16-38-21-11-9-18(10-12-21)22-14-31-26-23(25-33-35-36-34-25)15-32-37(26)24(22)19-6-2-1-3-7-19;1-2-4-5-3-1/h4-5,8-15,19H,1-3,6-7,16H2,(H,33,34,35,36);1H,(H,2,3,4,5)
InChIKeyXDDPKSPAHWHERV-UHFFFAOYSA-N
XLogP5.42
TPSA148.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.59
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine;2H-tetrazole?
The IUPAC name of 7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine;2H-tetrazole (CID 18445889) is 7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine;2H-tetrazole.
What is the SMILES notation for 7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine;2H-tetrazole?
The canonical SMILES for 7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine;2H-tetrazole is FC(F)(F)c1cccc(COc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)c1.c1nn[nH]n1.
What is the InChIKey of 7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine;2H-tetrazole?
The InChIKey is XDDPKSPAHWHERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O.CH2N4/c28-27(29,30)20-8-4-5-17(13-20)16-38-21-11-9-18(10-12-21)22-14-31-26-23(25-33-35-36-34-25)15-32-37(26)24(22)19-6-2-1-3-7-19;1-2-4-5-3-1/h4-5,8-15,19H,1-3,6-7,16H2,(H,33,34,35,36);1H,(H,2,3,4,5).
What are the key properties of 7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine;2H-tetrazole?
7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine;2H-tetrazole has a molecular weight of 589.59 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-3-(2H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine;2H-tetrazole is sourced from PubChem (CID 18445889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).