ethane;ethyl 5-(6-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-3-carboxylate;triphenylphosphane

C40H37N4O2P — CID 91283427

IUPACethane;ethyl 5-(6-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-3-carboxylate;triphenylphosphane
SMILESCC.CCOC(=O)c1cncc(-c2cnn3cc(-c4ccccc4)cnc23)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H16N4O2.C18H15P.C2H6/c1-2-26-20(25)16-8-15(9-21-10-16)18-12-23-24-13-17(11-22-19(18)24)14-6-4-3-5-7-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2/h3-13H,2H2,1H3;1-15H;1-2H3
InChIKeyCLOLJANVZQWLOO-UHFFFAOYSA-N
MW636.74 g/mol
LogP8.11
Rot. Bonds7

About ethane;ethyl 5-(6-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-3-carboxylate;triphenylphosphane

ethane;ethyl 5-(6-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-3-carboxylate;triphenylphosphane (PubChem CID 91283427) has the molecular formula C40H37N4O2P and a molecular weight of 636.74 g/mol. Its IUPAC name is ethane;ethyl 5-(6-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-3-carboxylate;triphenylphosphane.

Molecular Properties

Compound Nameethane;ethyl 5-(6-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-3-carboxylate;triphenylphosphane
PubChem CID91283427
Molecular FormulaC40H37N4O2P
Molecular Weight636.74 g/mol
Exact Mass636.27
IUPAC Nameethane;ethyl 5-(6-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-3-carboxylate;triphenylphosphane
SMILESCC.CCOC(=O)c1cncc(-c2cnn3cc(-c4ccccc4)cnc23)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H16N4O2.C18H15P.C2H6/c1-2-26-20(25)16-8-15(9-21-10-16)18-12-23-24-13-17(11-22-19(18)24)14-6-4-3-5-7-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2/h3-13H,2H2,1H3;1-15H;1-2H3
InChIKeyCLOLJANVZQWLOO-UHFFFAOYSA-N
XLogP8.11
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.74
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 5-(6-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-3-carboxylate;triphenylphosphane?
The IUPAC name of ethane;ethyl 5-(6-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-3-carboxylate;triphenylphosphane (CID 91283427) is ethane;ethyl 5-(6-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-3-carboxylate;triphenylphosphane.
What is the SMILES notation for ethane;ethyl 5-(6-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-3-carboxylate;triphenylphosphane?
The canonical SMILES for ethane;ethyl 5-(6-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-3-carboxylate;triphenylphosphane is CC.CCOC(=O)c1cncc(-c2cnn3cc(-c4ccccc4)cnc23)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethane;ethyl 5-(6-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-3-carboxylate;triphenylphosphane?
The InChIKey is CLOLJANVZQWLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O2.C18H15P.C2H6/c1-2-26-20(25)16-8-15(9-21-10-16)18-12-23-24-13-17(11-22-19(18)24)14-6-4-3-5-7-14;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2/h3-13H,2H2,1H3;1-15H;1-2H3.
What are the key properties of ethane;ethyl 5-(6-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-3-carboxylate;triphenylphosphane?
ethane;ethyl 5-(6-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-3-carboxylate;triphenylphosphane has a molecular weight of 636.74 g/mol, XLogP of 8.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 5-(6-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-3-carboxylate;triphenylphosphane is sourced from PubChem (CID 91283427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).