methyl 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C16H13ClFN3O3 — CID 3237493

IUPACmethyl 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1c[nH]n2c(=O)c(Cc3ccc(F)cc3Cl)c(C)nc12
InChIInChI=1S/C16H13ClFN3O3/c1-8-11(5-9-3-4-10(18)6-13(9)17)15(22)21-14(20-8)12(7-19-21)16(23)24-2/h3-4,6-7,19H,5H2,1-2H3
InChIKeyMHMYSGCTYIOPLI-UHFFFAOYSA-N
MW349.75 g/mol
LogP2.50
Rot. Bonds3

About methyl 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

methyl 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 3237493) has the molecular formula C16H13ClFN3O3 and a molecular weight of 349.75 g/mol. Its IUPAC name is methyl 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID3237493
Molecular FormulaC16H13ClFN3O3
Molecular Weight349.75 g/mol
Exact Mass349.06
IUPAC Namemethyl 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1c[nH]n2c(=O)c(Cc3ccc(F)cc3Cl)c(C)nc12
InChIInChI=1S/C16H13ClFN3O3/c1-8-11(5-9-3-4-10(18)6-13(9)17)15(22)21-14(20-8)12(7-19-21)16(23)24-2/h3-4,6-7,19H,5H2,1-2H3
InChIKeyMHMYSGCTYIOPLI-UHFFFAOYSA-N
XLogP2.50
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of methyl 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 3237493) is methyl 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is COC(=O)c1c[nH]n2c(=O)c(Cc3ccc(F)cc3Cl)c(C)nc12.
What is the InChIKey of methyl 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is MHMYSGCTYIOPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O3/c1-8-11(5-9-3-4-10(18)6-13(9)17)15(22)21-14(20-8)12(7-19-21)16(23)24-2/h3-4,6-7,19H,5H2,1-2H3.
What are the key properties of methyl 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
methyl 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 349.75 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-chloro-4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 3237493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).