5-(2-hydroxyethoxymethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile

C24H19N5O5 — CID 138472718

IUPAC5-(2-hydroxyethoxymethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
SMILESCOc1cccc2oc(-c3c(COCCO)nc4c(-c5ccccc5)c(C#N)[nH]n4c3=O)nc12
InChIInChI=1S/C24H19N5O5/c1-32-17-8-5-9-18-21(17)27-23(34-18)20-16(13-33-11-10-30)26-22-19(14-6-3-2-4-7-14)15(12-25)28-29(22)24(20)31/h2-9,28,30H,10-11,13H2,1H3
InChIKeyBTNQKEFKEMXSPH-UHFFFAOYSA-N
MW457.45 g/mol
LogP2.89
Rot. Bonds7

About 5-(2-hydroxyethoxymethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile

5-(2-hydroxyethoxymethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile (PubChem CID 138472718) has the molecular formula C24H19N5O5 and a molecular weight of 457.45 g/mol. Its IUPAC name is 5-(2-hydroxyethoxymethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-(2-hydroxyethoxymethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
PubChem CID138472718
Molecular FormulaC24H19N5O5
Molecular Weight457.45 g/mol
Exact Mass457.14
IUPAC Name5-(2-hydroxyethoxymethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
SMILESCOc1cccc2oc(-c3c(COCCO)nc4c(-c5ccccc5)c(C#N)[nH]n4c3=O)nc12
InChIInChI=1S/C24H19N5O5/c1-32-17-8-5-9-18-21(17)27-23(34-18)20-16(13-33-11-10-30)26-22-19(14-6-3-2-4-7-14)15(12-25)28-29(22)24(20)31/h2-9,28,30H,10-11,13H2,1H3
InChIKeyBTNQKEFKEMXSPH-UHFFFAOYSA-N
XLogP2.89
TPSA138.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethoxymethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile?
The IUPAC name of 5-(2-hydroxyethoxymethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile (CID 138472718) is 5-(2-hydroxyethoxymethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-(2-hydroxyethoxymethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-(2-hydroxyethoxymethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile is COc1cccc2oc(-c3c(COCCO)nc4c(-c5ccccc5)c(C#N)[nH]n4c3=O)nc12.
What is the InChIKey of 5-(2-hydroxyethoxymethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile?
The InChIKey is BTNQKEFKEMXSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O5/c1-32-17-8-5-9-18-21(17)27-23(34-18)20-16(13-33-11-10-30)26-22-19(14-6-3-2-4-7-14)15(12-25)28-29(22)24(20)31/h2-9,28,30H,10-11,13H2,1H3.
What are the key properties of 5-(2-hydroxyethoxymethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile?
5-(2-hydroxyethoxymethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile has a molecular weight of 457.45 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethoxymethyl)-6-(4-methoxy-1,3-benzoxazol-2-yl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile is sourced from PubChem (CID 138472718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).