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

C16H14FN3O3 — CID 3236603

IUPACmethyl 6-[(4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1c[nH]n2c(=O)c(Cc3ccc(F)cc3)c(C)nc12
InChIInChI=1S/C16H14FN3O3/c1-9-12(7-10-3-5-11(17)6-4-10)15(21)20-14(19-9)13(8-18-20)16(22)23-2/h3-6,8,18H,7H2,1-2H3
InChIKeyPWPKDZSHXXMTBY-UHFFFAOYSA-N
MW315.30 g/mol
LogP1.85
Rot. Bonds3

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

methyl 6-[(4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 3236603) has the molecular formula C16H14FN3O3 and a molecular weight of 315.30 g/mol. Its IUPAC name is methyl 6-[(4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID3236603
Molecular FormulaC16H14FN3O3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Namemethyl 6-[(4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1c[nH]n2c(=O)c(Cc3ccc(F)cc3)c(C)nc12
InChIInChI=1S/C16H14FN3O3/c1-9-12(7-10-3-5-11(17)6-4-10)15(21)20-14(19-9)13(8-18-20)16(22)23-2/h3-6,8,18H,7H2,1-2H3
InChIKeyPWPKDZSHXXMTBY-UHFFFAOYSA-N
XLogP1.85
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of methyl 6-[(4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 3236603) is methyl 6-[(4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 6-[(4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 6-[(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)cc3)c(C)nc12.
What is the InChIKey of methyl 6-[(4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is PWPKDZSHXXMTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3/c1-9-12(7-10-3-5-11(17)6-4-10)15(21)20-14(19-9)13(8-18-20)16(22)23-2/h3-6,8,18H,7H2,1-2H3.
What are the key properties of methyl 6-[(4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
methyl 6-[(4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 315.30 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-fluorophenyl)methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 3236603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).