ethyl 7-(4-methoxyphenyl)-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C15H14F3N5O3 — CID 135721632

IUPACethyl 7-(4-methoxyphenyl)-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)Nc2nnnn2C1c1ccc(OC)cc1
InChIInChI=1S/C15H14F3N5O3/c1-3-26-13(24)10-11(8-4-6-9(25-2)7-5-8)23-14(20-21-22-23)19-12(10)15(16,17)18/h4-7,11H,3H2,1-2H3,(H,19,20,22)
InChIKeyNNIWFPHHAAFMKT-UHFFFAOYSA-N
MW369.30 g/mol
LogP2.08
Rot. Bonds4

About ethyl 7-(4-methoxyphenyl)-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-(4-methoxyphenyl)-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135721632) has the molecular formula C15H14F3N5O3 and a molecular weight of 369.30 g/mol. Its IUPAC name is ethyl 7-(4-methoxyphenyl)-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-methoxyphenyl)-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135721632
Molecular FormulaC15H14F3N5O3
Molecular Weight369.30 g/mol
Exact Mass369.10
IUPAC Nameethyl 7-(4-methoxyphenyl)-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)Nc2nnnn2C1c1ccc(OC)cc1
InChIInChI=1S/C15H14F3N5O3/c1-3-26-13(24)10-11(8-4-6-9(25-2)7-5-8)23-14(20-21-22-23)19-12(10)15(16,17)18/h4-7,11H,3H2,1-2H3,(H,19,20,22)
InChIKeyNNIWFPHHAAFMKT-UHFFFAOYSA-N
XLogP2.08
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 7-(4-methoxyphenyl)-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

Sbb002918
CID 3687816
Ethyl 7-(4-hydroxyphenyl)-5-phenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790886
Butyl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3242331
3-(4-ethoxyphenyl)-3-(1H-tetrazol-1-yl)propanoic acid
CID 4912749
Ethyl 7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2792502
Isopropyl 7-(3-methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2792555
Ethyl 7-(4-hydroxyphenyl)-5-propyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2984741
Allyl 7-(2,5-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 3238371
Methyl 7-[4-(benzoyloxy)phenyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3241368
Butyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3242318
1-[7-(4-Methoxyphenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 3146675
Prop-2-enyl 7-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 5233074

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-methoxyphenyl)-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-(4-methoxyphenyl)-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135721632) is ethyl 7-(4-methoxyphenyl)-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-(4-methoxyphenyl)-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-(4-methoxyphenyl)-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C(F)(F)F)Nc2nnnn2C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 7-(4-methoxyphenyl)-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is NNIWFPHHAAFMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O3/c1-3-26-13(24)10-11(8-4-6-9(25-2)7-5-8)23-14(20-21-22-23)19-12(10)15(16,17)18/h4-7,11H,3H2,1-2H3,(H,19,20,22).
What are the key properties of ethyl 7-(4-methoxyphenyl)-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-(4-methoxyphenyl)-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 369.30 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-methoxyphenyl)-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135721632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).