2-(fluoromethyl)-4-[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)but-1-ynyl]-1,3-thiazole

C15H13FN4S — CID 68607179

IUPAC2-(fluoromethyl)-4-[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)but-1-ynyl]-1,3-thiazole
SMILESCc1cc2nc(CCC#Cc3csc(CF)n3)ccn2n1
InChIInChI=1S/C15H13FN4S/c1-11-8-14-17-12(6-7-20(14)19-11)4-2-3-5-13-10-21-15(9-16)18-13/h6-8,10H,2,4,9H2,1H3
InChIKeyIBFTUQNZAKJNLN-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.95
Rot. Bonds3

About 2-(fluoromethyl)-4-[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)but-1-ynyl]-1,3-thiazole

2-(fluoromethyl)-4-[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)but-1-ynyl]-1,3-thiazole (PubChem CID 68607179) has the molecular formula C15H13FN4S and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-(fluoromethyl)-4-[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)but-1-ynyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(fluoromethyl)-4-[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)but-1-ynyl]-1,3-thiazole
PubChem CID68607179
Molecular FormulaC15H13FN4S
Molecular Weight300.36 g/mol
Exact Mass300.08
IUPAC Name2-(fluoromethyl)-4-[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)but-1-ynyl]-1,3-thiazole
SMILESCc1cc2nc(CCC#Cc3csc(CF)n3)ccn2n1
InChIInChI=1S/C15H13FN4S/c1-11-8-14-17-12(6-7-20(14)19-11)4-2-3-5-13-10-21-15(9-16)18-13/h6-8,10H,2,4,9H2,1H3
InChIKeyIBFTUQNZAKJNLN-UHFFFAOYSA-N
XLogP2.95
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(fluoromethyl)-4-(4-pyrazolo[1,5-a]pyrimidin-5-ylbut-1-ynyl)-1,3-thiazole
CID 46219024
2-methyl-5-(4-thiophen-2-ylbut-3-ynyl)pyrazolo[1,5-a]pyrimidine
CID 68606996
2-methyl-5-[4-(2-methylphenyl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine
CID 68608967
5-[3-[6-(fluoromethyl)-2-pyridinyl]prop-2-ynoxy]-2-methylpyrazolo[1,5-a]pyrimidine
CID 46219659
5-[4-(1-methylpyrazol-3-yl)but-3-ynyl]pyrazolo[1,5-a]pyrimidine
CID 46219025
2-methyl-4-(3-pyrazolo[1,5-a]pyrimidin-5-yloxyprop-1-ynyl)-1,3-thiazole
CID 46219660
4-(chloromethyl)-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,3-thiazole
CID 43138459
N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 63000781
1-[2-(fluoromethyl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 84764244
4-methyl-2-pent-1-ynyl-1,3-thiazole
CID 59571079
7-ethyl-2-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 176683337
2-(fluoromethyl)-4-propan-2-yl-1,3-thiazole
CID 22949810

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-4-[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)but-1-ynyl]-1,3-thiazole?
The IUPAC name of 2-(fluoromethyl)-4-[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)but-1-ynyl]-1,3-thiazole (CID 68607179) is 2-(fluoromethyl)-4-[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)but-1-ynyl]-1,3-thiazole.
What is the SMILES notation for 2-(fluoromethyl)-4-[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)but-1-ynyl]-1,3-thiazole?
The canonical SMILES for 2-(fluoromethyl)-4-[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)but-1-ynyl]-1,3-thiazole is Cc1cc2nc(CCC#Cc3csc(CF)n3)ccn2n1.
What is the InChIKey of 2-(fluoromethyl)-4-[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)but-1-ynyl]-1,3-thiazole?
The InChIKey is IBFTUQNZAKJNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4S/c1-11-8-14-17-12(6-7-20(14)19-11)4-2-3-5-13-10-21-15(9-16)18-13/h6-8,10H,2,4,9H2,1H3.
What are the key properties of 2-(fluoromethyl)-4-[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)but-1-ynyl]-1,3-thiazole?
2-(fluoromethyl)-4-[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)but-1-ynyl]-1,3-thiazole has a molecular weight of 300.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-4-[4-(2-methylpyrazolo[1,5-a]pyrimidin-5-yl)but-1-ynyl]-1,3-thiazole is sourced from PubChem (CID 68607179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).