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

C18H14F3N5O2 — CID 135959875

IUPACethyl 7-naphthalen-1-yl-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)Nc2nnnn2C1c1cccc2ccccc12
InChIInChI=1S/C18H14F3N5O2/c1-2-28-16(27)13-14(12-9-5-7-10-6-3-4-8-11(10)12)26-17(23-24-25-26)22-15(13)18(19,20)21/h3-9,14H,2H2,1H3,(H,22,23,25)
InChIKeyYJAHNIOVAQORHO-UHFFFAOYSA-N
MW389.34 g/mol
LogP3.22
Rot. Bonds3

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

ethyl 7-naphthalen-1-yl-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135959875) has the molecular formula C18H14F3N5O2 and a molecular weight of 389.34 g/mol. Its IUPAC name is ethyl 7-naphthalen-1-yl-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-naphthalen-1-yl-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135959875
Molecular FormulaC18H14F3N5O2
Molecular Weight389.34 g/mol
Exact Mass389.11
IUPAC Nameethyl 7-naphthalen-1-yl-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)Nc2nnnn2C1c1cccc2ccccc12
InChIInChI=1S/C18H14F3N5O2/c1-2-28-16(27)13-14(12-9-5-7-10-6-3-4-8-11(10)12)26-17(23-24-25-26)22-15(13)18(19,20)21/h3-9,14H,2H2,1H3,(H,22,23,25)
InChIKeyYJAHNIOVAQORHO-UHFFFAOYSA-N
XLogP3.22
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135937000
ethyl 7-(2-fluorophenyl)-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 141287709
ethyl 7-(2-fluorophenyl)-2-methylsulfanyl-5-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930747
(3-cyanophenyl)methyl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135937043
ethyl 5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2914581
heptyl 7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572491
ethyl 7-[4-(6-ethoxycarbonyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 154077446
ethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2111980
propyl (7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135845750
tert-butyl (7S)-7-(2-ethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776692
ethyl 5-methyl-7-(2-methylphenyl)-2-(trifluoromethyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135736146
ethyl (7S)-5,7-diphenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 693619

Frequently Asked Questions

What is the IUPAC name of ethyl 7-naphthalen-1-yl-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-naphthalen-1-yl-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135959875) is ethyl 7-naphthalen-1-yl-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-naphthalen-1-yl-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-naphthalen-1-yl-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C(F)(F)F)Nc2nnnn2C1c1cccc2ccccc12.
What is the InChIKey of ethyl 7-naphthalen-1-yl-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is YJAHNIOVAQORHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O2/c1-2-28-16(27)13-14(12-9-5-7-10-6-3-4-8-11(10)12)26-17(23-24-25-26)22-15(13)18(19,20)21/h3-9,14H,2H2,1H3,(H,22,23,25).
What are the key properties of ethyl 7-naphthalen-1-yl-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-naphthalen-1-yl-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 389.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-naphthalen-1-yl-5-(trifluoromethyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135959875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).