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

C22H15ClN4O — CID 71624790

IUPACN-(2-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCc1ccc(C(=O)Nc2ccccc2Cl)cc1C#Cc1cnc2ccnn2c1
InChIInChI=1S/C22H15ClN4O/c1-15-6-8-18(22(28)26-20-5-3-2-4-19(20)23)12-17(15)9-7-16-13-24-21-10-11-25-27(21)14-16/h2-6,8,10-14H,1H3,(H,26,28)
InChIKeyBXQRDOOCYOERLZ-UHFFFAOYSA-N
MW386.84 g/mol
LogP4.34
Rot. Bonds2

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

N-(2-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (PubChem CID 71624790) has the molecular formula C22H15ClN4O and a molecular weight of 386.84 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
PubChem CID71624790
Molecular FormulaC22H15ClN4O
Molecular Weight386.84 g/mol
Exact Mass386.09
IUPAC NameN-(2-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
SMILESCc1ccc(C(=O)Nc2ccccc2Cl)cc1C#Cc1cnc2ccnn2c1
InChIInChI=1S/C22H15ClN4O/c1-15-6-8-18(22(28)26-20-5-3-2-4-19(20)23)12-17(15)9-7-16-13-24-21-10-11-25-27(21)14-16/h2-6,8,10-14H,1H3,(H,26,28)
InChIKeyBXQRDOOCYOERLZ-UHFFFAOYSA-N
XLogP4.34
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The IUPAC name of N-(2-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide (CID 71624790) is N-(2-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The canonical SMILES for N-(2-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is Cc1ccc(C(=O)Nc2ccccc2Cl)cc1C#Cc1cnc2ccnn2c1.
What is the InChIKey of N-(2-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
The InChIKey is BXQRDOOCYOERLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O/c1-15-6-8-18(22(28)26-20-5-3-2-4-19(20)23)12-17(15)9-7-16-13-24-21-10-11-25-27(21)14-16/h2-6,8,10-14H,1H3,(H,26,28).
What are the key properties of N-(2-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide?
N-(2-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide has a molecular weight of 386.84 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-methyl-3-(2-pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide is sourced from PubChem (CID 71624790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).