N-butyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide

C20H20N4O — CID 71624672

IUPACN-butyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCCCCNC(=O)c1ccc(C)c(C#Cc2cnc3ccnn3c2)c1
InChIInChI=1S/C20H20N4O/c1-3-4-10-21-20(25)18-7-5-15(2)17(12-18)8-6-16-13-22-19-9-11-23-24(19)14-16/h5,7,9,11-14H,3-4,10H2,1-2H3,(H,21,25)
InChIKeyPFQKMGZTPAMJKD-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.97
Rot. Bonds4

About N-butyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide

N-butyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (PubChem CID 71624672) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is N-butyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.

Molecular Properties

Compound NameN-butyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
PubChem CID71624672
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC NameN-butyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCCCCNC(=O)c1ccc(C)c(C#Cc2cnc3ccnn3c2)c1
InChIInChI=1S/C20H20N4O/c1-3-4-10-21-20(25)18-7-5-15(2)17(12-18)8-6-16-13-22-19-9-11-23-24(19)14-16/h5,7,9,11-14H,3-4,10H2,1-2H3,(H,21,25)
InChIKeyPFQKMGZTPAMJKD-UHFFFAOYSA-N
XLogP2.97
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The IUPAC name of N-butyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (CID 71624672) is N-butyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.
What is the SMILES notation for N-butyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The canonical SMILES for N-butyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is CCCCNC(=O)c1ccc(C)c(C#Cc2cnc3ccnn3c2)c1.
What is the InChIKey of N-butyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The InChIKey is PFQKMGZTPAMJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-3-4-10-21-20(25)18-7-5-15(2)17(12-18)8-6-16-13-22-19-9-11-23-24(19)14-16/h5,7,9,11-14H,3-4,10H2,1-2H3,(H,21,25).
What are the key properties of N-butyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
N-butyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide has a molecular weight of 332.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is sourced from PubChem (CID 71624672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).