propan-2-yl 7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

C14H14ClN5O2 — CID 153361018

IUPACpropan-2-yl 7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCC(C)OC(=O)C1=CC(c2ccccc2Cl)n2nnnc2N1
InChIInChI=1S/C14H14ClN5O2/c1-8(2)22-13(21)11-7-12(9-5-3-4-6-10(9)15)20-14(16-11)17-18-19-20/h3-8,12H,1-2H3,(H,16,17,19)
InChIKeyJLAASWIDYGBKPM-UHFFFAOYSA-N
MW319.75 g/mol
LogP2.18
Rot. Bonds3

About propan-2-yl 7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate

propan-2-yl 7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 153361018) has the molecular formula C14H14ClN5O2 and a molecular weight of 319.75 g/mol. Its IUPAC name is propan-2-yl 7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID153361018
Molecular FormulaC14H14ClN5O2
Molecular Weight319.75 g/mol
Exact Mass319.08
IUPAC Namepropan-2-yl 7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCC(C)OC(=O)C1=CC(c2ccccc2Cl)n2nnnc2N1
InChIInChI=1S/C14H14ClN5O2/c1-8(2)22-13(21)11-7-12(9-5-3-4-6-10(9)15)20-14(16-11)17-18-19-20/h3-8,12H,1-2H3,(H,16,17,19)
InChIKeyJLAASWIDYGBKPM-UHFFFAOYSA-N
XLogP2.18
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-(2-chlorophenyl)-5-(4-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine
CID 3784860
7-(2,4-dichlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135756433
(7S)-7-(2-fluorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 135763726
propan-2-yl 5-methyl-7-naphthalen-1-yl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135937000
(7R)-7-(4-propan-2-yloxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136668421
methyl 7-(2-chlorophenyl)-2-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylate
CID 178162633
(7S)-7-(3-propan-2-yloxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 136668382
propan-2-yl 7-[4-[(2-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826765
ethyl (7S)-7-(2-chlorophenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2111980
propan-2-yl 7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826905
(7R)-7-(2-chlorophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136842784
methyl (7R)-6-(4-bromobenzoyl)-7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate
CID 137075642

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate (CID 153361018) is propan-2-yl 7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is CC(C)OC(=O)C1=CC(c2ccccc2Cl)n2nnnc2N1.
What is the InChIKey of propan-2-yl 7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is JLAASWIDYGBKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O2/c1-8(2)22-13(21)11-7-12(9-5-3-4-6-10(9)15)20-14(16-11)17-18-19-20/h3-8,12H,1-2H3,(H,16,17,19).
What are the key properties of propan-2-yl 7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate?
propan-2-yl 7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 319.75 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-(2-chlorophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 153361018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).