6-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine

C18H17N3 — CID 91393245

IUPAC6-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine
SMILESCc1ccccc1C#CCCc1nc2ccnn2cc1C
InChIInChI=1S/C18H17N3/c1-14-7-3-4-8-16(14)9-5-6-10-17-15(2)13-21-18(20-17)11-12-19-21/h3-4,7-8,11-13H,6,10H2,1-2H3
InChIKeyLFVNJBKLHSSPJO-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.33
Rot. Bonds2

About 6-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine

6-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 91393245) has the molecular formula C18H17N3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 6-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine
PubChem CID91393245
Molecular FormulaC18H17N3
Molecular Weight275.35 g/mol
Exact Mass275.14
IUPAC Name6-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine
SMILESCc1ccccc1C#CCCc1nc2ccnn2cc1C
InChIInChI=1S/C18H17N3/c1-14-7-3-4-8-16(14)9-5-6-10-17-15(2)13-21-18(20-17)11-12-19-21/h3-4,7-8,11-13H,6,10H2,1-2H3
InChIKeyLFVNJBKLHSSPJO-UHFFFAOYSA-N
XLogP3.33
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine (CID 91393245) is 6-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine is Cc1ccccc1C#CCCc1nc2ccnn2cc1C.
What is the InChIKey of 6-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is LFVNJBKLHSSPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c1-14-7-3-4-8-16(14)9-5-6-10-17-15(2)13-21-18(20-17)11-12-19-21/h3-4,7-8,11-13H,6,10H2,1-2H3.
What are the key properties of 6-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine?
6-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 275.35 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 91393245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).