methyl 7-(3-fluorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

C17H12FN5O3S — CID 135648774

IUPACmethyl 7-(3-fluorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2cccs2)C(c2cccc(F)c2)n2nnnc2N1
InChIInChI=1S/C17H12FN5O3S/c1-26-16(25)13-12(15(24)11-6-3-7-27-11)14(9-4-2-5-10(18)8-9)23-17(19-13)20-21-22-23/h2-8,14H,1H3,(H,19,20,22)
InChIKeyLCJZHMAULKYDGT-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.20
Rot. Bonds4

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

methyl 7-(3-fluorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 135648774) has the molecular formula C17H12FN5O3S and a molecular weight of 385.38 g/mol. Its IUPAC name is methyl 7-(3-fluorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-(3-fluorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID135648774
Molecular FormulaC17H12FN5O3S
Molecular Weight385.38 g/mol
Exact Mass385.06
IUPAC Namemethyl 7-(3-fluorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2cccs2)C(c2cccc(F)c2)n2nnnc2N1
InChIInChI=1S/C17H12FN5O3S/c1-26-16(25)13-12(15(24)11-6-3-7-27-11)14(9-4-2-5-10(18)8-9)23-17(19-13)20-21-22-23/h2-8,14H,1H3,(H,19,20,22)
InChIKeyLCJZHMAULKYDGT-UHFFFAOYSA-N
XLogP2.20
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 7-(3-fluorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (7S)-7-phenyl-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135740503
methyl (7R)-7-(3-nitrophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137076033
methyl (7R)-7-(4-chlorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137076027
methyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075652
methyl 7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2979271
methyl (7S)-6-benzoyl-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 980986
methyl 7-(3-methoxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 4129817
methyl (7R)-7-(3-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135562596
methyl (7S)-7-(3-hydroxyphenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135562597
methyl (7S)-6-benzoyl-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136874903
methyl (7R)-7-(4-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136785478
methyl (7R)-6-(4-methylbenzoyl)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137121769

Frequently Asked Questions

What is the IUPAC name of methyl 7-(3-fluorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 7-(3-fluorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 135648774) is methyl 7-(3-fluorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 7-(3-fluorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 7-(3-fluorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2cccs2)C(c2cccc(F)c2)n2nnnc2N1.
What is the InChIKey of methyl 7-(3-fluorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is LCJZHMAULKYDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN5O3S/c1-26-16(25)13-12(15(24)11-6-3-7-27-11)14(9-4-2-5-10(18)8-9)23-17(19-13)20-21-22-23/h2-8,14H,1H3,(H,19,20,22).
What are the key properties of methyl 7-(3-fluorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 7-(3-fluorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 385.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3-fluorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 135648774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).