2-(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetonitrile

C29H19N5O — CID 134307723

IUPAC2-(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetonitrile
SMILESN#CCc1nc2c(-c3ccccc3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1
InChIInChI=1S/C29H19N5O/c30-16-15-24-25(22-13-14-23-21(18-22)12-7-17-31-23)29(35)34-28(32-24)26(19-8-3-1-4-9-19)27(33-34)20-10-5-2-6-11-20/h1-14,17-18,33H,15H2
InChIKeyWGDPNSUFPLGJDF-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.64
Rot. Bonds4

About 2-(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetonitrile

2-(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetonitrile (PubChem CID 134307723) has the molecular formula C29H19N5O and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetonitrile
PubChem CID134307723
Molecular FormulaC29H19N5O
Molecular Weight453.51 g/mol
Exact Mass453.16
IUPAC Name2-(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetonitrile
SMILESN#CCc1nc2c(-c3ccccc3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1
InChIInChI=1S/C29H19N5O/c30-16-15-24-25(22-13-14-23-21(18-22)12-7-17-31-23)29(35)34-28(32-24)26(19-8-3-1-4-9-19)27(33-34)20-10-5-2-6-11-20/h1-14,17-18,33H,15H2
InChIKeyWGDPNSUFPLGJDF-UHFFFAOYSA-N
XLogP5.64
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetonitrile?
The IUPAC name of 2-(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetonitrile (CID 134307723) is 2-(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetonitrile.
What is the SMILES notation for 2-(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetonitrile?
The canonical SMILES for 2-(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetonitrile is N#CCc1nc2c(-c3ccccc3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1.
What is the InChIKey of 2-(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetonitrile?
The InChIKey is WGDPNSUFPLGJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N5O/c30-16-15-24-25(22-13-14-23-21(18-22)12-7-17-31-23)29(35)34-28(32-24)26(19-8-3-1-4-9-19)27(33-34)20-10-5-2-6-11-20/h1-14,17-18,33H,15H2.
What are the key properties of 2-(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetonitrile?
2-(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetonitrile has a molecular weight of 453.51 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxo-2,3-diphenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)acetonitrile is sourced from PubChem (CID 134307723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).