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

C19H13ClFN5O3 — CID 137075592

IUPACmethyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(F)cc2)n2nnnc2N1
InChIInChI=1S/C19H13ClFN5O3/c1-29-18(28)15-14(17(27)11-2-6-12(20)7-3-11)16(10-4-8-13(21)9-5-10)26-19(22-15)23-24-25-26/h2-9,16H,1H3,(H,22,23,25)/t16-/m0/s1
InChIKeyPMHSDZCVCCMIJD-INIZCTEOSA-N
MW413.80 g/mol
LogP2.79
Rot. Bonds4

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

methyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 137075592) has the molecular formula C19H13ClFN5O3 and a molecular weight of 413.80 g/mol. Its IUPAC name is methyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID137075592
Molecular FormulaC19H13ClFN5O3
Molecular Weight413.80 g/mol
Exact Mass413.07
IUPAC Namemethyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(F)cc2)n2nnnc2N1
InChIInChI=1S/C19H13ClFN5O3/c1-29-18(28)15-14(17(27)11-2-6-12(20)7-3-11)16(10-4-8-13(21)9-5-10)26-19(22-15)23-24-25-26/h2-9,16H,1H3,(H,22,23,25)/t16-/m0/s1
InChIKeyPMHSDZCVCCMIJD-INIZCTEOSA-N
XLogP2.79
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.80
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (7S)-7-(4-chlorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 1499569
methyl (7R)-7-(4-fluorophenyl)-6-(4-methylbenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 136785478
methyl (7S)-6-benzoyl-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 980986
methyl (7R)-7-(4-chlorophenyl)-6-(3,4-dimethoxybenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 135957156
methyl (7S)-6-(4-chlorobenzoyl)-7-(2,4-dichlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075615
methyl (7S)-6-(4-bromobenzoyl)-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075684
methyl (7R)-6-benzoyl-7-(4-hydroxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137059308
methyl (7R)-7-(4-chlorophenyl)-6-(thiophene-2-carbonyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137076027
methyl (7R)-6-(4-chlorobenzoyl)-7-thiophen-2-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075622
methyl (7S)-7-(4-chlorophenyl)-6-(3-nitrobenzoyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075860
methyl (7S)-6-(4-fluorobenzoyl)-7-(furan-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075735
methyl (7S)-6-(4-bromobenzoyl)-7-(3-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075652

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 137075592) is methyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(F)cc2)n2nnnc2N1.
What is the InChIKey of methyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is PMHSDZCVCCMIJD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H13ClFN5O3/c1-29-18(28)15-14(17(27)11-2-6-12(20)7-3-11)16(10-4-8-13(21)9-5-10)26-19(22-15)23-24-25-26/h2-9,16H,1H3,(H,22,23,25)/t16-/m0/s1.
What are the key properties of methyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 413.80 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-6-(4-chlorobenzoyl)-7-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 137075592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).