ethyl 5-(bromomethyl)-7-(4-cyanophenyl)-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylate

C22H16BrF3N6O2 — CID 58032604

IUPACethyl 5-(bromomethyl)-7-(4-cyanophenyl)-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(CBr)N(c2cccc(C(F)(F)F)c2)c2nnnn2C1c1ccc(C#N)cc1
InChIInChI=1S/C22H16BrF3N6O2/c1-2-34-20(33)18-17(11-23)31(16-5-3-4-15(10-16)22(24,25)26)21-28-29-30-32(21)19(18)14-8-6-13(12-27)7-9-14/h3-10,19H,2,11H2,1H3
InChIKeyJCULJBWUYJNTBE-UHFFFAOYSA-N
MW533.31 g/mol
LogP4.52
Rot. Bonds5

About ethyl 5-(bromomethyl)-7-(4-cyanophenyl)-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 5-(bromomethyl)-7-(4-cyanophenyl)-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 58032604) has the molecular formula C22H16BrF3N6O2 and a molecular weight of 533.31 g/mol. Its IUPAC name is ethyl 5-(bromomethyl)-7-(4-cyanophenyl)-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-(bromomethyl)-7-(4-cyanophenyl)-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID58032604
Molecular FormulaC22H16BrF3N6O2
Molecular Weight533.31 g/mol
Exact Mass532.05
IUPAC Nameethyl 5-(bromomethyl)-7-(4-cyanophenyl)-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(CBr)N(c2cccc(C(F)(F)F)c2)c2nnnn2C1c1ccc(C#N)cc1
InChIInChI=1S/C22H16BrF3N6O2/c1-2-34-20(33)18-17(11-23)31(16-5-3-4-15(10-16)22(24,25)26)21-28-29-30-32(21)19(18)14-8-6-13(12-27)7-9-14/h3-10,19H,2,11H2,1H3
InChIKeyJCULJBWUYJNTBE-UHFFFAOYSA-N
XLogP4.52
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.31
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 76668933
ethyl 4-(bromomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 59218315
ethyl 2-amino-7-(4-cyanophenyl)-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 66628216
ethyl 7-(4-cyanophenyl)-2-[[hydroxy(methoxy)methyl]amino]-5-methyl-4-[3-(trifluoromethyl)phenyl]-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 91188135
ethyl 2-amino-5-cyano-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3-carboxylate
CID 21110161
diethyl 4-(4-cyanophenyl)-6-ethyl-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 91357632
5-O-ethyl 3-O-propan-2-yl 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 58922405
3-O-ethyl 5-O-(2-hydroxyethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 58922517
5-O-ethyl 3-O-(2-trimethylsilylethyl) 2-amino-4-(4-cyanophenyl)-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 58922512
ethyl 4-(anilinomethyl)-6-(4-cyanophenyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 58674207
ethyl (4R)-4-(4-cyanophenyl)-3-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 58266286
triethyl 4-(4-cyanophenyl)-2-imino-1-[3-(trifluoromethyl)phenyl]-3,4-dihydropyridine-3,5,6-tricarboxylate
CID 90822757

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(bromomethyl)-7-(4-cyanophenyl)-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-(bromomethyl)-7-(4-cyanophenyl)-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 58032604) is ethyl 5-(bromomethyl)-7-(4-cyanophenyl)-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-(bromomethyl)-7-(4-cyanophenyl)-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-(bromomethyl)-7-(4-cyanophenyl)-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(CBr)N(c2cccc(C(F)(F)F)c2)c2nnnn2C1c1ccc(C#N)cc1.
What is the InChIKey of ethyl 5-(bromomethyl)-7-(4-cyanophenyl)-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is JCULJBWUYJNTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF3N6O2/c1-2-34-20(33)18-17(11-23)31(16-5-3-4-15(10-16)22(24,25)26)21-28-29-30-32(21)19(18)14-8-6-13(12-27)7-9-14/h3-10,19H,2,11H2,1H3.
What are the key properties of ethyl 5-(bromomethyl)-7-(4-cyanophenyl)-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 5-(bromomethyl)-7-(4-cyanophenyl)-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 533.31 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(bromomethyl)-7-(4-cyanophenyl)-4-[3-(trifluoromethyl)phenyl]-7H-tetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 58032604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).