ethyl 7-chloro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate

C13H16ClN3O2 — CID 82274224

IUPACethyl 7-chloro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(Cl)c(C(C)C)c(C)nc12
InChIInChI=1S/C13H16ClN3O2/c1-5-19-13(18)9-6-15-17-11(14)10(7(2)3)8(4)16-12(9)17/h6-7H,5H2,1-4H3
InChIKeyJJTISNXGBCVKBA-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.99
Rot. Bonds3

About ethyl 7-chloro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-chloro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 82274224) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is ethyl 7-chloro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID82274224
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Nameethyl 7-chloro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2c(Cl)c(C(C)C)c(C)nc12
InChIInChI=1S/C13H16ClN3O2/c1-5-19-13(18)9-6-15-17-11(14)10(7(2)3)8(4)16-12(9)17/h6-7H,5H2,1-4H3
InChIKeyJJTISNXGBCVKBA-UHFFFAOYSA-N
XLogP2.99
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-bromo-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate
CID 162494463
ethyl 6-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 113225230
ethyl 2-methyl-3-piperidin-1-yl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate;2-methyl-3-piperidin-1-yl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylic acid
CID 163488591
ethyl 3,7-dichloropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 131526354
ethyl 5,7-dichloro-2-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 82274664
ethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate
CID 172748039
ethyl 5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 998722
ethyl 7-methyl-5-propanoylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986687
ethyl 5-(3-chlorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 131986808
ethyl 5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 903864
zinc;ethyl 3-bromo-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate;ethyl 3-tert-butyl-2-methyl-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate;ethyl 2-methyl-3-(2-methylpropyl)-8-propan-2-ylimidazo[1,2-b]pyridazine-7-carboxylate;bis(2-methylpropane)
CID 163419669
ethyl 6-[(2R)-2-aminopropoxy]-5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 155425580

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 7-chloro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 82274224) is ethyl 7-chloro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(Cl)c(C(C)C)c(C)nc12.
What is the InChIKey of ethyl 7-chloro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is JJTISNXGBCVKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-5-19-13(18)9-6-15-17-11(14)10(7(2)3)8(4)16-12(9)17/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 7-chloro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 7-chloro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 281.74 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-5-methyl-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 82274224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).