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

C18H16N4O — CID 90454621

IUPAC7-oxo-5-[(E)-2-phenylethenyl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(/C=C/c2ccccc2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C18H16N4O/c1-12(2)16-15(9-8-13-6-4-3-5-7-13)21-17-14(10-19)11-20-22(17)18(16)23/h3-9,11-12,20H,1-2H3/b9-8+
InChIKeyPYJDWVBATRIWGP-CMDGGOBGSA-N
MW304.35 g/mol
LogP3.19
Rot. Bonds3

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

7-oxo-5-[(E)-2-phenylethenyl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454621) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 7-oxo-5-[(E)-2-phenylethenyl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-oxo-5-[(E)-2-phenylethenyl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90454621
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name7-oxo-5-[(E)-2-phenylethenyl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)c1c(/C=C/c2ccccc2)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C18H16N4O/c1-12(2)16-15(9-8-13-6-4-3-5-7-13)21-17-14(10-19)11-20-22(17)18(16)23/h3-9,11-12,20H,1-2H3/b9-8+
InChIKeyPYJDWVBATRIWGP-CMDGGOBGSA-N
XLogP3.19
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Isopropyl-7-oxo-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 78426698
6-Ethyl-7-oxo-5-o-tolyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90442348
5-Chloro-7-Hydroxy-6-(Phenylmethyl)pyrazolo[1,5-A]pyrimidine-3-Carbonitrile
CID 53338872
2-methyl-7-oxo-3,5-diphenyl-1H-pyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 666499
5-Isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-ol
CID 666835
6-Benzyl-2,5-dimethyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 754782
6-benzyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 879019
6-ethyl-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 78426282
6-cyclobutyl-7-oxo-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 78426702
7-oxo-6-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 78427123
6-Bromo-7-oxo-5-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90419617
6-Isopropyl-7-oxo-5-phenethyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90419692

Frequently Asked Questions

What is the IUPAC name of 7-oxo-5-[(E)-2-phenylethenyl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-oxo-5-[(E)-2-phenylethenyl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454621) is 7-oxo-5-[(E)-2-phenylethenyl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-oxo-5-[(E)-2-phenylethenyl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-oxo-5-[(E)-2-phenylethenyl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)c1c(/C=C/c2ccccc2)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of 7-oxo-5-[(E)-2-phenylethenyl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is PYJDWVBATRIWGP-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H16N4O/c1-12(2)16-15(9-8-13-6-4-3-5-7-13)21-17-14(10-19)11-20-22(17)18(16)23/h3-9,11-12,20H,1-2H3/b9-8+.
What are the key properties of 7-oxo-5-[(E)-2-phenylethenyl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-oxo-5-[(E)-2-phenylethenyl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 304.35 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-5-[(E)-2-phenylethenyl]-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).