methyl 3-fluoro-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate;methyl 5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate

C18H17FN6O4 — CID 160635776

IUPACmethyl 3-fluoro-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate;methyl 5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C)nc2c(F)cnn12.COC(=O)c1cc(C)nc2ccnn12
InChIInChI=1S/C9H8FN3O2.C9H9N3O2/c1-5-3-7(9(14)15-2)13-8(12-5)6(10)4-11-13;1-6-5-7(9(13)14-2)12-8(11-6)3-4-10-12/h3-4H,1-2H3;3-5H,1-2H3
InChIKeyRINCKOBWMCQEBT-UHFFFAOYSA-N
MW400.37 g/mol
LogP1.79
Rot. Bonds2

About methyl 3-fluoro-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate;methyl 5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate

methyl 3-fluoro-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate;methyl 5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 160635776) has the molecular formula C18H17FN6O4 and a molecular weight of 400.37 g/mol. Its IUPAC name is methyl 3-fluoro-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate;methyl 5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate;methyl 5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID160635776
Molecular FormulaC18H17FN6O4
Molecular Weight400.37 g/mol
Exact Mass400.13
IUPAC Namemethyl 3-fluoro-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate;methyl 5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C)nc2c(F)cnn12.COC(=O)c1cc(C)nc2ccnn12
InChIInChI=1S/C9H8FN3O2.C9H9N3O2/c1-5-3-7(9(14)15-2)13-8(12-5)6(10)4-11-13;1-6-5-7(9(13)14-2)12-8(11-6)3-4-10-12/h3-4H,1-2H3;3-5H,1-2H3
InChIKeyRINCKOBWMCQEBT-UHFFFAOYSA-N
XLogP1.79
TPSA112.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate;methyl 7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate;2H-pyrrol-3-amine
CID 157067400
3-fluoro-7-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59462406
3-amino-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 84719834
methyl 5-(2-ethylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916278
5-methylpyrazolo[1,5-a]pyrimidine-3,7-dicarboxylic acid
CID 90791486
methyl 7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 59764217
methyl 3-bromo-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916146
methyl 5-(4-fluorophenyl)-3-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916264
dimethyl pyrazolo[1,5-a]pyrimidine-5,7-dicarboxylate;methane;methyl 7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 158473485
methyl 3-chloro-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 44822346
methyl 3-bromo-5-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916288
methyl 3-amino-5-(1-hydroxyethenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 70317954

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate;methyl 5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 3-fluoro-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate;methyl 5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 160635776) is methyl 3-fluoro-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate;methyl 5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 3-fluoro-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate;methyl 5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 3-fluoro-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate;methyl 5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate is COC(=O)c1cc(C)nc2c(F)cnn12.COC(=O)c1cc(C)nc2ccnn12.
What is the InChIKey of methyl 3-fluoro-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate;methyl 5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is RINCKOBWMCQEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3O2.C9H9N3O2/c1-5-3-7(9(14)15-2)13-8(12-5)6(10)4-11-13;1-6-5-7(9(13)14-2)12-8(11-6)3-4-10-12/h3-4H,1-2H3;3-5H,1-2H3.
What are the key properties of methyl 3-fluoro-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate;methyl 5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate?
methyl 3-fluoro-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate;methyl 5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 400.37 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate;methyl 5-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 160635776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).