prop-2-enyl (7R)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C15H14FN5O2 — CID 135591576

IUPACprop-2-enyl (7R)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C15H14FN5O2/c1-3-7-23-14(22)12-9(2)17-15-18-19-20-21(15)13(12)10-5-4-6-11(16)8-10/h3-6,8,13H,1,7H2,2H3,(H,17,18,20)/t13-/m1/s1
InChIKeyWRHHBSDVLFXQHD-CYBMUJFWSA-N
MW315.31 g/mol
LogP1.83
Rot. Bonds4

About prop-2-enyl (7R)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl (7R)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135591576) has the molecular formula C15H14FN5O2 and a molecular weight of 315.31 g/mol. Its IUPAC name is prop-2-enyl (7R)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (7R)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135591576
Molecular FormulaC15H14FN5O2
Molecular Weight315.31 g/mol
Exact Mass315.11
IUPAC Nameprop-2-enyl (7R)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cccc(F)c1
InChIInChI=1S/C15H14FN5O2/c1-3-7-23-14(22)12-9(2)17-15-18-19-20-21(15)13(12)10-5-4-6-11(16)8-10/h3-6,8,13H,1,7H2,2H3,(H,17,18,20)/t13-/m1/s1
InChIKeyWRHHBSDVLFXQHD-CYBMUJFWSA-N
XLogP1.83
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2979271
propan-2-yl (7S)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930771
prop-2-enyl 5-methyl-7-[3-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805544
prop-2-enyl 7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827408
ethyl 7-(3-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 4166925
ethyl 5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2914581
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
2-methoxyethyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135633137
7-(3-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792948
2-methoxyethyl (7R)-5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135814915
butyl 7-(3-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135572437
(7R)-N-(2,4-dimethylphenyl)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135679991

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (7R)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl (7R)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135591576) is prop-2-enyl (7R)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl (7R)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl (7R)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cccc(F)c1.
What is the InChIKey of prop-2-enyl (7R)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is WRHHBSDVLFXQHD-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H14FN5O2/c1-3-7-23-14(22)12-9(2)17-15-18-19-20-21(15)13(12)10-5-4-6-11(16)8-10/h3-6,8,13H,1,7H2,2H3,(H,17,18,20)/t13-/m1/s1.
What are the key properties of prop-2-enyl (7R)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
prop-2-enyl (7R)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 315.31 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (7R)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135591576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).