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

C15H13N3S — CID 68606996

IUPAC2-methyl-5-(4-thiophen-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc2nc(CCC#Cc3cccs3)ccn2n1
InChIInChI=1S/C15H13N3S/c1-12-11-15-16-13(8-9-18(15)17-12)5-2-3-6-14-7-4-10-19-14/h4,7-11H,2,5H2,1H3
InChIKeyXOILBFRGOYIKGY-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.08
Rot. Bonds2

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

2-methyl-5-(4-thiophen-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 68606996) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 2-methyl-5-(4-thiophen-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-methyl-5-(4-thiophen-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidine
PubChem CID68606996
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name2-methyl-5-(4-thiophen-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidine
SMILESCc1cc2nc(CCC#Cc3cccs3)ccn2n1
InChIInChI=1S/C15H13N3S/c1-12-11-15-16-13(8-9-18(15)17-12)5-2-3-6-14-7-4-10-19-14/h4,7-11H,2,5H2,1H3
InChIKeyXOILBFRGOYIKGY-UHFFFAOYSA-N
XLogP3.08
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine
CID 68608967
2-(fluoromethyl)-4-[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)but-1-ynyl]-1,3-thiazole
CID 68607179
5-[3-[6-(fluoromethyl)-2-pyridinyl]prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine
CID 46219659
4-thiophen-2-ylbut-3-ynenitrile
CID 170474196
N-tert-butyl-4-thiophen-2-ylbut-3-yn-1-amine
CID 58124810
2-(fluoromethyl)-4-(4-pyrazolo[1,5-a]pyrimidin-5-ylbut-1-ynyl)-1,3-thiazole
CID 46219024
2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridine-7-carbonitrile
CID 82567151
ethane;thiophene-2-carbonitrile
CID 143604797
ethyl 4-thiophen-2-ylbut-3-ynoate
CID 170470618
7-methyl-2-[[3-(2-thiophen-2-ylethynyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 47023138
3-(6-methyl-2-pyridinyl)propanenitrile
CID 14687222
2-undeca-1,3-diynylthiophene
CID 71378359

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-thiophen-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 2-methyl-5-(4-thiophen-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidine (CID 68606996) is 2-methyl-5-(4-thiophen-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-methyl-5-(4-thiophen-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-methyl-5-(4-thiophen-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidine is Cc1cc2nc(CCC#Cc3cccs3)ccn2n1.
What is the InChIKey of 2-methyl-5-(4-thiophen-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is XOILBFRGOYIKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c1-12-11-15-16-13(8-9-18(15)17-12)5-2-3-6-14-7-4-10-19-14/h4,7-11H,2,5H2,1H3.
What are the key properties of 2-methyl-5-(4-thiophen-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidine?
2-methyl-5-(4-thiophen-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 267.36 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-thiophen-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 68606996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).