5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C16H17FN4O2 — CID 136969652

IUPAC5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3ccc(OC)c(F)c3)nc12
InChIInChI=1S/C16H17FN4O2/c1-4-5-11-13-14(21(2)20-11)16(22)19-15(18-13)9-6-7-12(23-3)10(17)8-9/h6-8H,4-5H2,1-3H3,(H,18,19,22)
InChIKeyMABPLPXWURKGKG-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.42
Rot. Bonds4

About 5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 136969652) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID136969652
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3ccc(OC)c(F)c3)nc12
InChIInChI=1S/C16H17FN4O2/c1-4-5-11-13-14(21(2)20-11)16(22)19-15(18-13)9-6-7-12(23-3)10(17)8-9/h6-8H,4-5H2,1-3H3,(H,18,19,22)
InChIKeyMABPLPXWURKGKG-UHFFFAOYSA-N
XLogP2.42
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 136969652) is 5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCc1nn(C)c2c(=O)[nH]c(-c3ccc(OC)c(F)c3)nc12.
What is the InChIKey of 5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MABPLPXWURKGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2/c1-4-5-11-13-14(21(2)20-11)16(22)19-15(18-13)9-6-7-12(23-3)10(17)8-9/h6-8H,4-5H2,1-3H3,(H,18,19,22).
What are the key properties of 5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 316.34 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136969652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).