methyl (7S)-6-(4-fluorobenzoyl)-7-(furan-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

C17H12FN5O4 — CID 137075735

IUPACmethyl (7S)-6-(4-fluorobenzoyl)-7-(furan-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@@H](c2ccco2)n2nnnc2N1
InChIInChI=1S/C17H12FN5O4/c1-26-16(25)13-12(15(24)9-4-6-10(18)7-5-9)14(11-3-2-8-27-11)23-17(19-13)20-21-22-23/h2-8,14H,1H3,(H,19,20,22)/t14-/m1/s1
InChIKeyBOAHGOTYRNWVSG-CQSZACIVSA-N
MW369.31 g/mol
LogP1.73
Rot. Bonds4

About methyl (7S)-6-(4-fluorobenzoyl)-7-(furan-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

methyl (7S)-6-(4-fluorobenzoyl)-7-(furan-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137075735) has the molecular formula C17H12FN5O4 and a molecular weight of 369.31 g/mol. Its IUPAC name is methyl (7S)-6-(4-fluorobenzoyl)-7-(furan-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-6-(4-fluorobenzoyl)-7-(furan-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID137075735
Molecular FormulaC17H12FN5O4
Molecular Weight369.31 g/mol
Exact Mass369.09
IUPAC Namemethyl (7S)-6-(4-fluorobenzoyl)-7-(furan-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@@H](c2ccco2)n2nnnc2N1
InChIInChI=1S/C17H12FN5O4/c1-26-16(25)13-12(15(24)9-4-6-10(18)7-5-9)14(11-3-2-8-27-11)23-17(19-13)20-21-22-23/h2-8,14H,1H3,(H,19,20,22)/t14-/m1/s1
InChIKeyBOAHGOTYRNWVSG-CQSZACIVSA-N
XLogP1.73
TPSA112.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (7S)-6-(4-fluorobenzoyl)-7-(furan-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (7S)-7-(furan-2-yl)-6-(4-methoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075564
methyl (7R)-6-(furan-2-carbonyl)-7-(furan-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137076080
methyl (7S)-6-benzoyl-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 980986
methyl (7R)-7-(4-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136785478
methyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075592
methyl 7-(2-fluorophenyl)-6-(furan-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135629129
methyl (7R)-7-(2-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136859015
methyl 7-(2-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4602471
methyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075652
methyl (7R)-6-(furan-2-carbonyl)-7-(2-methoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136831050
methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137059308
methyl (7R)-6-(3,4-dimethoxybenzoyl)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135957159

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-6-(4-fluorobenzoyl)-7-(furan-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl (7S)-6-(4-fluorobenzoyl)-7-(furan-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137075735) is methyl (7S)-6-(4-fluorobenzoyl)-7-(furan-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (7S)-6-(4-fluorobenzoyl)-7-(furan-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl (7S)-6-(4-fluorobenzoyl)-7-(furan-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2ccc(F)cc2)[C@@H](c2ccco2)n2nnnc2N1.
What is the InChIKey of methyl (7S)-6-(4-fluorobenzoyl)-7-(furan-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is BOAHGOTYRNWVSG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H12FN5O4/c1-26-16(25)13-12(15(24)9-4-6-10(18)7-5-9)14(11-3-2-8-27-11)23-17(19-13)20-21-22-23/h2-8,14H,1H3,(H,19,20,22)/t14-/m1/s1.
What are the key properties of methyl (7S)-6-(4-fluorobenzoyl)-7-(furan-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl (7S)-6-(4-fluorobenzoyl)-7-(furan-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 369.31 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-6-(4-fluorobenzoyl)-7-(furan-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137075735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).