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

C17H16N4O2 — CID 90454579

IUPAC5-[3-(hydroxymethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2cccc(CO)c2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C17H16N4O2/c1-10(2)14-15(12-5-3-4-11(6-12)9-22)20-16-13(7-18)8-19-21(16)17(14)23/h3-6,8,10,19,22H,9H2,1-2H3
InChIKeyWUPCQSKKTGBRPI-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.18
Rot. Bonds3

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

5-[3-(hydroxymethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454579) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 5-[3-(hydroxymethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-(hydroxymethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90454579
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name5-[3-(hydroxymethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2cccc(CO)c2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C17H16N4O2/c1-10(2)14-15(12-5-3-4-11(6-12)9-22)20-16-13(7-18)8-19-21(16)17(14)23/h3-6,8,10,19,22H,9H2,1-2H3
InChIKeyWUPCQSKKTGBRPI-UHFFFAOYSA-N
XLogP2.18
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(hydroxymethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[3-(hydroxymethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454579) is 5-[3-(hydroxymethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[3-(hydroxymethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[3-(hydroxymethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1c(-c2cccc(CO)c2)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of 5-[3-(hydroxymethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is WUPCQSKKTGBRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-10(2)14-15(12-5-3-4-11(6-12)9-22)20-16-13(7-18)8-19-21(16)17(14)23/h3-6,8,10,19,22H,9H2,1-2H3.
What are the key properties of 5-[3-(hydroxymethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[3-(hydroxymethyl)phenyl]-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 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hydroxymethyl)phenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).