N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-(1,3-thiazol-2-yl)ethanamine

C16H17FN4S — CID 75515038

IUPACN-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-(1,3-thiazol-2-yl)ethanamine
SMILESCN(CCc1nccs1)Cc1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C16H17FN4S/c1-20(8-6-16-18-7-9-22-16)11-13-10-19-21(12-13)15-4-2-14(17)3-5-15/h2-5,7,9-10,12H,6,8,11H2,1H3
InChIKeyNYOFIFAGMVGSSI-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.14
Rot. Bonds6

About N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-(1,3-thiazol-2-yl)ethanamine

N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-(1,3-thiazol-2-yl)ethanamine (PubChem CID 75515038) has the molecular formula C16H17FN4S and a molecular weight of 316.41 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-(1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-(1,3-thiazol-2-yl)ethanamine
PubChem CID75515038
Molecular FormulaC16H17FN4S
Molecular Weight316.41 g/mol
Exact Mass316.12
IUPAC NameN-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-(1,3-thiazol-2-yl)ethanamine
SMILESCN(CCc1nccs1)Cc1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C16H17FN4S/c1-20(8-6-16-18-7-9-22-16)11-13-10-19-21(12-13)15-4-2-14(17)3-5-15/h2-5,7,9-10,12H,6,8,11H2,1H3
InChIKeyNYOFIFAGMVGSSI-UHFFFAOYSA-N
XLogP3.14
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-(1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-(1,3-thiazol-2-yl)ethanamine (CID 75515038) is N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-(1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-(1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-(1,3-thiazol-2-yl)ethanamine is CN(CCc1nccs1)Cc1cnn(-c2ccc(F)cc2)c1.
What is the InChIKey of N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-(1,3-thiazol-2-yl)ethanamine?
The InChIKey is NYOFIFAGMVGSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4S/c1-20(8-6-16-18-7-9-22-16)11-13-10-19-21(12-13)15-4-2-14(17)3-5-15/h2-5,7,9-10,12H,6,8,11H2,1H3.
What are the key properties of N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-(1,3-thiazol-2-yl)ethanamine?
N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-(1,3-thiazol-2-yl)ethanamine has a molecular weight of 316.41 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-2-(1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 75515038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).