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

C16H14N4O2 — CID 90454701

IUPAC6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(CO)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C16H14N4O2/c1-10(9-21)13-14(11-5-3-2-4-6-11)19-15-12(7-17)8-18-20(15)16(13)22/h2-6,8,10,18,21H,9H2,1H3
InChIKeyAYCBXSPJDNKHQG-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.66
Rot. Bonds3

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

6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454701) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90454701
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(CO)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C16H14N4O2/c1-10(9-21)13-14(11-5-3-2-4-6-11)19-15-12(7-17)8-18-20(15)16(13)22/h2-6,8,10,18,21H,9H2,1H3
InChIKeyAYCBXSPJDNKHQG-UHFFFAOYSA-N
XLogP1.66
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454701) is 6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(CO)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of 6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is AYCBXSPJDNKHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-10(9-21)13-14(11-5-3-2-4-6-11)19-15-12(7-17)8-18-20(15)16(13)22/h2-6,8,10,18,21H,9H2,1H3.
What are the key properties of 6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 294.31 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxypropan-2-yl)-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).