methyl 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate

C28H27N7O3 — CID 15958075

IUPACmethyl 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)cc1
InChIInChI=1S/C28H27N7O3/c1-37-28(36)21-9-7-18(8-10-21)17-38-22-13-11-19(12-14-22)23-15-29-27-24(26-31-33-34-32-26)16-30-35(27)25(23)20-5-3-2-4-6-20/h7-16,20H,2-6,17H2,1H3,(H,31,32,33,34)
InChIKeyPGDAUNZZRMIKCY-UHFFFAOYSA-N
MW509.57 g/mol
LogP4.99
Rot. Bonds7

About methyl 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate

methyl 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate (PubChem CID 15958075) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is methyl 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate
PubChem CID15958075
Molecular FormulaC28H27N7O3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC Namemethyl 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)cc1
InChIInChI=1S/C28H27N7O3/c1-37-28(36)21-9-7-18(8-10-21)17-38-22-13-11-19(12-14-22)23-15-29-27-24(26-31-33-34-32-26)16-30-35(27)25(23)20-5-3-2-4-6-20/h7-16,20H,2-6,17H2,1H3,(H,31,32,33,34)
InChIKeyPGDAUNZZRMIKCY-UHFFFAOYSA-N
XLogP4.99
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate (CID 15958075) is methyl 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate?
The InChIKey is PGDAUNZZRMIKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-37-28(36)21-9-7-18(8-10-21)17-38-22-13-11-19(12-14-22)23-15-29-27-24(26-31-33-34-32-26)16-30-35(27)25(23)20-5-3-2-4-6-20/h7-16,20H,2-6,17H2,1H3,(H,31,32,33,34).
What are the key properties of methyl 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate?
methyl 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate has a molecular weight of 509.57 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate is sourced from PubChem (CID 15958075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).