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

C18H17N3 — CID 68608967

IUPAC2-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine
SMILESCc1cc2nc(CCC#Cc3ccccc3C)ccn2n1
InChIInChI=1S/C18H17N3/c1-14-7-3-4-8-16(14)9-5-6-10-17-11-12-21-18(19-17)13-15(2)20-21/h3-4,7-8,11-13H,6,10H2,1-2H3
InChIKeyDKZGVEYKMJUFCP-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.33
Rot. Bonds2

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

2-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 68608967) has the molecular formula C18H17N3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine
PubChem CID68608967
Molecular FormulaC18H17N3
Molecular Weight275.35 g/mol
Exact Mass275.14
IUPAC Name2-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine
SMILESCc1cc2nc(CCC#Cc3ccccc3C)ccn2n1
InChIInChI=1S/C18H17N3/c1-14-7-3-4-8-16(14)9-5-6-10-17-11-12-21-18(19-17)13-15(2)20-21/h3-4,7-8,11-13H,6,10H2,1-2H3
InChIKeyDKZGVEYKMJUFCP-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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Related Compounds

2-methyl-5-(4-thiophen-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidine
CID 68606996
2-(fluoromethyl)-4-[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)but-1-ynyl]-1,3-thiazole
CID 68607179
6-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine
CID 91393245
5-[3-[6-(fluoromethyl)-2-pyridinyl]prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine
CID 46219659
1-(5-chloropent-1-ynyl)-2-methylbenzene
CID 112554310
N,N-dimethyl-3-(2-methylphenyl)prop-2-yn-1-amine
CID 34243612
3-(2-methylphenyl)prop-2-yn-1-ol
CID 45156701
1-methyl-2-(4,4,4-trifluorobut-1-ynyl)benzene
CID 102334510
2-(fluoromethyl)-4-(4-pyrazolo[1,5-a]pyrimidin-5-ylbut-1-ynyl)-1,3-thiazole
CID 46219024
7-bromo-2-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 117135083
1-methyl-8-[7-(8-methylnaphthalen-1-yl)hepta-1,6-diynyl]naphthalene
CID 86077952
3-(6-methyl-2-pyridinyl)propanenitrile
CID 14687222

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine (CID 68608967) is 2-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine is Cc1cc2nc(CCC#Cc3ccccc3C)ccn2n1.
What is the InChIKey of 2-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is DKZGVEYKMJUFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3/c1-14-7-3-4-8-16(14)9-5-6-10-17-11-12-21-18(19-17)13-15(2)20-21/h3-4,7-8,11-13H,6,10H2,1-2H3.
What are the key properties of 2-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine?
2-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 2-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 68608967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).