5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C18H20N6O — CID 90454617

IUPAC5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2cnn(CCC3CC3)c2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C18H20N6O/c1-11(2)15-16(14-9-20-23(10-14)6-5-12-3-4-12)22-17-13(7-19)8-21-24(17)18(15)25/h8-12,21H,3-6H2,1-2H3
InChIKeyKOQYOKQMXYOAMU-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.68
Rot. Bonds5

About 5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454617) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90454617
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(-c2cnn(CCC3CC3)c2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C18H20N6O/c1-11(2)15-16(14-9-20-23(10-14)6-5-12-3-4-12)22-17-13(7-19)8-21-24(17)18(15)25/h8-12,21H,3-6H2,1-2H3
InChIKeyKOQYOKQMXYOAMU-UHFFFAOYSA-N
XLogP2.68
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454617) is 5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1c(-c2cnn(CCC3CC3)c2)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of 5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is KOQYOKQMXYOAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-11(2)15-16(14-9-20-23(10-14)6-5-12-3-4-12)22-17-13(7-19)8-21-24(17)18(15)25/h8-12,21H,3-6H2,1-2H3.
What are the key properties of 5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 336.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-cyclopropylethyl)pyrazol-4-yl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).