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

C28H27N7O3 — CID 15958074

IUPACmethyl 3-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)c1
InChIInChI=1S/C28H27N7O3/c1-37-28(36)21-9-5-6-18(14-21)17-38-22-12-10-19(11-13-22)23-15-29-27-24(26-31-33-34-32-26)16-30-35(27)25(23)20-7-3-2-4-8-20/h5-6,9-16,20H,2-4,7-8,17H2,1H3,(H,31,32,33,34)
InChIKeyNMRXZTAPNGKXLX-UHFFFAOYSA-N
MW509.57 g/mol
LogP4.99
Rot. Bonds7

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

methyl 3-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate (PubChem CID 15958074) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is methyl 3-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate
PubChem CID15958074
Molecular FormulaC28H27N7O3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC Namemethyl 3-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1cccc(COc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)c1
InChIInChI=1S/C28H27N7O3/c1-37-28(36)21-9-5-6-18(14-21)17-38-22-12-10-19(11-13-22)23-15-29-27-24(26-31-33-34-32-26)16-30-35(27)25(23)20-7-3-2-4-8-20/h5-6,9-16,20H,2-4,7-8,17H2,1H3,(H,31,32,33,34)
InChIKeyNMRXZTAPNGKXLX-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 3-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate with MolForge

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Related Compounds

6-(4-Benzyloxyphenyl)-7-cyclohexyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 15957962
6-(4-benzyloxyphenyl)-7-cyclohexyl-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15957966
7-cyclohexyl-6-[4-(3-methoxyphenoxy)phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15957980
7-cyclohexyl-6-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958009
7-cyclohexyl-3-(1H-tetrazol-5-yl)-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrazolo[1,5-a]pyrimidine
CID 15958010
6-[4-(cyclohexoxy)phenyl]-7-cyclohexyl-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958018
7-cyclohexyl-6-(4-phenoxyphenyl)-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958026
6-(4-benzyloxyphenyl)-7-cyclohexyl-N-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 15958072
methyl 4-[[4-[7-cyclohexyl-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate
CID 15958075
7-cyclohexyl-6-[4-(4-pyridylmethoxy)phenyl]-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 15958078
4-[[4-[7-cyclohexyl-3-(1H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic acid
CID 15958080
6-[4-(Benzyloxy)phenyl]-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196212

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate (CID 15958074) is methyl 3-[[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 3-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate is COC(=O)c1cccc(COc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)c1.
What is the InChIKey of methyl 3-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate?
The InChIKey is NMRXZTAPNGKXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-37-28(36)21-9-5-6-18(14-21)17-38-22-12-10-19(11-13-22)23-15-29-27-24(26-31-33-34-32-26)16-30-35(27)25(23)20-7-3-2-4-8-20/h5-6,9-16,20H,2-4,7-8,17H2,1H3,(H,31,32,33,34).
What are the key properties of methyl 3-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate?
methyl 3-[[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 3-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoate is sourced from PubChem (CID 15958074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).