6-(4-butoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C17H16N4O2 — CID 71053655

IUPAC6-(4-butoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCCOc1ccc(-c2cnc3c(C#N)c[nH]n3c2=O)cc1
InChIInChI=1S/C17H16N4O2/c1-2-3-8-23-14-6-4-12(5-7-14)15-11-19-16-13(9-18)10-20-21(16)17(15)22/h4-7,10-11,20H,2-3,8H2,1H3
InChIKeySRATUMUUOGVBQO-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.74
Rot. Bonds5

About 6-(4-butoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

6-(4-butoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 71053655) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 6-(4-butoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-butoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID71053655
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name6-(4-butoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCCOc1ccc(-c2cnc3c(C#N)c[nH]n3c2=O)cc1
InChIInChI=1S/C17H16N4O2/c1-2-3-8-23-14-6-4-12(5-7-14)15-11-19-16-13(9-18)10-20-21(16)17(15)22/h4-7,10-11,20H,2-3,8H2,1H3
InChIKeySRATUMUUOGVBQO-UHFFFAOYSA-N
XLogP2.74
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-(4-butoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 6-(4-butoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 71053655) is 6-(4-butoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 6-(4-butoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 6-(4-butoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CCCCOc1ccc(-c2cnc3c(C#N)c[nH]n3c2=O)cc1.
What is the InChIKey of 6-(4-butoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is SRATUMUUOGVBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-2-3-8-23-14-6-4-12(5-7-14)15-11-19-16-13(9-18)10-20-21(16)17(15)22/h4-7,10-11,20H,2-3,8H2,1H3.
What are the key properties of 6-(4-butoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
6-(4-butoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 308.34 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butoxyphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 71053655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).