pentyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C17H20ClN5O2 — CID 135476879

IUPACpentyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccccc1Cl
InChIInChI=1S/C17H20ClN5O2/c1-3-4-7-10-25-16(24)14-11(2)19-17-20-21-22-23(17)15(14)12-8-5-6-9-13(12)18/h5-6,8-9,15H,3-4,7,10H2,1-2H3,(H,19,20,22)
InChIKeyMPPFKPFJSSVKOI-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.35
Rot. Bonds6

About pentyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

pentyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135476879) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is pentyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepentyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135476879
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Namepentyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccccc1Cl
InChIInChI=1S/C17H20ClN5O2/c1-3-4-7-10-25-16(24)14-11(2)19-17-20-21-22-23(17)15(14)12-8-5-6-9-13(12)18/h5-6,8-9,15H,3-4,7,10H2,1-2H3,(H,19,20,22)
InChIKeyMPPFKPFJSSVKOI-UHFFFAOYSA-N
XLogP3.35
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.35
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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Frequently Asked Questions

What is the IUPAC name of pentyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of pentyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 135476879) is pentyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for pentyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for pentyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1ccccc1Cl.
What is the InChIKey of pentyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is MPPFKPFJSSVKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2/c1-3-4-7-10-25-16(24)14-11(2)19-17-20-21-22-23(17)15(14)12-8-5-6-9-13(12)18/h5-6,8-9,15H,3-4,7,10H2,1-2H3,(H,19,20,22).
What are the key properties of pentyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
pentyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 361.83 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 7-(2-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135476879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).