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

C17H16N4O2 — CID 90454571

IUPAC5-(3-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCOc1cccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)c1
InChIInChI=1S/C17H16N4O2/c1-10(2)14-15(11-5-4-6-13(7-11)23-3)20-16-12(8-18)9-19-21(16)17(14)22/h4-7,9-10,19H,1-3H3
InChIKeyLNTKXMPHORAFKX-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.69
Rot. Bonds3

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

5-(3-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454571) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90454571
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name5-(3-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCOc1cccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)c1
InChIInChI=1S/C17H16N4O2/c1-10(2)14-15(11-5-4-6-13(7-11)23-3)20-16-12(8-18)9-19-21(16)17(14)22/h4-7,9-10,19H,1-3H3
InChIKeyLNTKXMPHORAFKX-UHFFFAOYSA-N
XLogP2.69
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(3-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454571) is 5-(3-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(3-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(3-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is COc1cccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is LNTKXMPHORAFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-10(2)14-15(11-5-4-6-13(7-11)23-3)20-16-12(8-18)9-19-21(16)17(14)22/h4-7,9-10,19H,1-3H3.
What are the key properties of 5-(3-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-(3-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 308.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).