5-(3-fluoro-5-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C17H15FN4O2 — CID 90454635

IUPAC5-(3-fluoro-5-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCOc1cc(F)cc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)c1
InChIInChI=1S/C17H15FN4O2/c1-9(2)14-15(10-4-12(18)6-13(5-10)24-3)21-16-11(7-19)8-20-22(16)17(14)23/h4-6,8-9,20H,1-3H3
InChIKeyXJGGKROTLLDYFL-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.83
Rot. Bonds3

About 5-(3-fluoro-5-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-(3-fluoro-5-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454635) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 5-(3-fluoro-5-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(3-fluoro-5-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90454635
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name5-(3-fluoro-5-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCOc1cc(F)cc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)c1
InChIInChI=1S/C17H15FN4O2/c1-9(2)14-15(10-4-12(18)6-13(5-10)24-3)21-16-11(7-19)8-20-22(16)17(14)23/h4-6,8-9,20H,1-3H3
InChIKeyXJGGKROTLLDYFL-UHFFFAOYSA-N
XLogP2.83
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-5-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(3-fluoro-5-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454635) is 5-(3-fluoro-5-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(3-fluoro-5-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(3-fluoro-5-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is COc1cc(F)cc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)c1.
What is the InChIKey of 5-(3-fluoro-5-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is XJGGKROTLLDYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2/c1-9(2)14-15(10-4-12(18)6-13(5-10)24-3)21-16-11(7-19)8-20-22(16)17(14)23/h4-6,8-9,20H,1-3H3.
What are the key properties of 5-(3-fluoro-5-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-(3-fluoro-5-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 326.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-5-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).