methyl 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate

C17H16FN3O2 — CID 4091281

IUPACmethyl 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1cnn2c(C)c(Cc3cccc(F)c3)c(C)nc12
InChIInChI=1S/C17H16FN3O2/c1-10-14(8-12-5-4-6-13(18)7-12)11(2)21-16(20-10)15(9-19-21)17(22)23-3/h4-7,9H,8H2,1-3H3
InChIKeyUUUWZAKEFLEUFZ-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.86
Rot. Bonds3

About methyl 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate

methyl 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 4091281) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is methyl 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID4091281
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Namemethyl 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1cnn2c(C)c(Cc3cccc(F)c3)c(C)nc12
InChIInChI=1S/C17H16FN3O2/c1-10-14(8-12-5-4-6-13(18)7-12)11(2)21-16(20-10)15(9-19-21)17(22)23-3/h4-7,9H,8H2,1-3H3
InChIKeyUUUWZAKEFLEUFZ-UHFFFAOYSA-N
XLogP2.86
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of methyl 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 4091281) is methyl 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate is COC(=O)c1cnn2c(C)c(Cc3cccc(F)c3)c(C)nc12.
What is the InChIKey of methyl 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is UUUWZAKEFLEUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-10-14(8-12-5-4-6-13(18)7-12)11(2)21-16(20-10)15(9-19-21)17(22)23-3/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
methyl 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 313.33 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3-fluorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 4091281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).