pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C17H20FN5O2 — CID 136672365

IUPACpentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H20FN5O2/c1-3-4-5-10-25-16(24)14-11(2)19-17-20-21-22-23(17)15(14)12-6-8-13(18)9-7-12/h6-9,15H,3-5,10H2,1-2H3,(H,19,20,22)/t15-/m1/s1
InChIKeyGSTRVCHBHRHJIG-OAHLLOKOSA-N
MW345.38 g/mol
LogP2.83
Rot. Bonds6

About pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136672365) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136672365
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Namepentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H20FN5O2/c1-3-4-5-10-25-16(24)14-11(2)19-17-20-21-22-23(17)15(14)12-6-8-13(18)9-7-12/h6-9,15H,3-5,10H2,1-2H3,(H,19,20,22)/t15-/m1/s1
InChIKeyGSTRVCHBHRHJIG-OAHLLOKOSA-N
XLogP2.83
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

heptyl (7S)-7-(4-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719954
4-(5-methyl-6-pentoxycarbonyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)benzoic acid
CID 135633104
heptyl (7R)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719959
pentyl (7R)-7-[4-(difluoromethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842919
octyl 5-methyl-7-(4-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936370
pentyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136842912
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
pentyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135573115
methyl 5-methyl-7-(4-pentoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826929
heptyl 7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3576446
octyl (7S)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136719855

Frequently Asked Questions

What is the IUPAC name of pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136672365) is pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is GSTRVCHBHRHJIG-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-3-4-5-10-25-16(24)14-11(2)19-17-20-21-22-23(17)15(14)12-6-8-13(18)9-7-12/h6-9,15H,3-5,10H2,1-2H3,(H,19,20,22)/t15-/m1/s1.
What are the key properties of pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 345.38 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (7R)-7-(4-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136672365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).