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

C25H21N5O5 — CID 138557623

IUPAC6-(4-methoxy-1,3-benzoxazol-2-yl)-5-(2-methoxyethoxymethyl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
SMILESCOCCOCc1nc2c(-c3ccccc3)c(C#N)[nH]n2c(=O)c1-c1nc2c(OC)cccc2o1
InChIInChI=1S/C25H21N5O5/c1-32-11-12-34-14-17-21(24-28-22-18(33-2)9-6-10-19(22)35-24)25(31)30-23(27-17)20(16(13-26)29-30)15-7-4-3-5-8-15/h3-10,29H,11-12,14H2,1-2H3
InChIKeyMNQFMZHTQXXCGO-UHFFFAOYSA-N
MW471.47 g/mol
LogP3.54
Rot. Bonds8

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

6-(4-methoxy-1,3-benzoxazol-2-yl)-5-(2-methoxyethoxymethyl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile (PubChem CID 138557623) has the molecular formula C25H21N5O5 and a molecular weight of 471.47 g/mol. Its IUPAC name is 6-(4-methoxy-1,3-benzoxazol-2-yl)-5-(2-methoxyethoxymethyl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name6-(4-methoxy-1,3-benzoxazol-2-yl)-5-(2-methoxyethoxymethyl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
PubChem CID138557623
Molecular FormulaC25H21N5O5
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC Name6-(4-methoxy-1,3-benzoxazol-2-yl)-5-(2-methoxyethoxymethyl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile
SMILESCOCCOCc1nc2c(-c3ccccc3)c(C#N)[nH]n2c(=O)c1-c1nc2c(OC)cccc2o1
InChIInChI=1S/C25H21N5O5/c1-32-11-12-34-14-17-21(24-28-22-18(33-2)9-6-10-19(22)35-24)25(31)30-23(27-17)20(16(13-26)29-30)15-7-4-3-5-8-15/h3-10,29H,11-12,14H2,1-2H3
InChIKeyMNQFMZHTQXXCGO-UHFFFAOYSA-N
XLogP3.54
TPSA127.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxy-1,3-benzoxazol-2-yl)-5-(2-methoxyethoxymethyl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile?
The IUPAC name of 6-(4-methoxy-1,3-benzoxazol-2-yl)-5-(2-methoxyethoxymethyl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile (CID 138557623) is 6-(4-methoxy-1,3-benzoxazol-2-yl)-5-(2-methoxyethoxymethyl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile.
What is the SMILES notation for 6-(4-methoxy-1,3-benzoxazol-2-yl)-5-(2-methoxyethoxymethyl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile?
The canonical SMILES for 6-(4-methoxy-1,3-benzoxazol-2-yl)-5-(2-methoxyethoxymethyl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile is COCCOCc1nc2c(-c3ccccc3)c(C#N)[nH]n2c(=O)c1-c1nc2c(OC)cccc2o1.
What is the InChIKey of 6-(4-methoxy-1,3-benzoxazol-2-yl)-5-(2-methoxyethoxymethyl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile?
The InChIKey is MNQFMZHTQXXCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5/c1-32-11-12-34-14-17-21(24-28-22-18(33-2)9-6-10-19(22)35-24)25(31)30-23(27-17)20(16(13-26)29-30)15-7-4-3-5-8-15/h3-10,29H,11-12,14H2,1-2H3.
What are the key properties of 6-(4-methoxy-1,3-benzoxazol-2-yl)-5-(2-methoxyethoxymethyl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile?
6-(4-methoxy-1,3-benzoxazol-2-yl)-5-(2-methoxyethoxymethyl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile has a molecular weight of 471.47 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxy-1,3-benzoxazol-2-yl)-5-(2-methoxyethoxymethyl)-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidine-2-carbonitrile is sourced from PubChem (CID 138557623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).