ethyl 5-chloro-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzoate

C15H12ClN3O2 — CID 171682355

IUPACethyl 5-chloro-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzoate
SMILESCCOC(=O)c1cc(Cl)ccc1-c1cnn2cccnc12
InChIInChI=1S/C15H12ClN3O2/c1-2-21-15(20)12-8-10(16)4-5-11(12)13-9-18-19-7-3-6-17-14(13)19/h3-9H,2H2,1H3
InChIKeyWLYVDBJJIIBOQX-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.23
Rot. Bonds3

About ethyl 5-chloro-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzoate

ethyl 5-chloro-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzoate (PubChem CID 171682355) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is ethyl 5-chloro-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzoate.

Molecular Properties

Compound Nameethyl 5-chloro-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzoate
PubChem CID171682355
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Nameethyl 5-chloro-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzoate
SMILESCCOC(=O)c1cc(Cl)ccc1-c1cnn2cccnc12
InChIInChI=1S/C15H12ClN3O2/c1-2-21-15(20)12-8-10(16)4-5-11(12)13-9-18-19-7-3-6-17-14(13)19/h3-9H,2H2,1H3
InChIKeyWLYVDBJJIIBOQX-UHFFFAOYSA-N
XLogP3.23
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-methyl-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzoate
CID 171682366
ethyl 7-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 11198460
ethyl imidazo[1,2-b]pyridazine-8-carboxylate
CID 139465945
ethyl 5-chloro-2-(2-methylphenyl)benzoate
CID 142890235
ethyl (2R)-2-(4-chlorophenyl)-2-[4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]acetate
CID 39976998
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
N-[5-(5-chloro-2-ethoxyphenyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496681
ethyl 3-(3-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 10041419
ethyl 2-aminopyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 66850701
N-[5-chloro-2-(2-methoxyethoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66664795
hexan-2-one;3-(2-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidine
CID 161173714
ethyl 9-(4-chlorophenyl)-[1,2,4]triazolo[4,3-a][1,8]naphthyridine-6-carboxylate
CID 11046411

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzoate?
The IUPAC name of ethyl 5-chloro-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzoate (CID 171682355) is ethyl 5-chloro-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzoate.
What is the SMILES notation for ethyl 5-chloro-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzoate?
The canonical SMILES for ethyl 5-chloro-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzoate is CCOC(=O)c1cc(Cl)ccc1-c1cnn2cccnc12.
What is the InChIKey of ethyl 5-chloro-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzoate?
The InChIKey is WLYVDBJJIIBOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-2-21-15(20)12-8-10(16)4-5-11(12)13-9-18-19-7-3-6-17-14(13)19/h3-9H,2H2,1H3.
What are the key properties of ethyl 5-chloro-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzoate?
ethyl 5-chloro-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzoate has a molecular weight of 301.73 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-pyrazolo[1,5-a]pyrimidin-3-ylbenzoate is sourced from PubChem (CID 171682355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).