N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

C21H21FN4OS — CID 45198190

IUPACN-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
SMILESCc1ccc(-c2nn(-c3cccc(F)c3)cc2CN(C)C(C)c2nccs2)o1
InChIInChI=1S/C21H21FN4OS/c1-14-7-8-19(27-14)20-16(12-25(3)15(2)21-23-9-10-28-21)13-26(24-20)18-6-4-5-17(22)11-18/h4-11,13,15H,12H2,1-3H3
InChIKeyVKPHIKXWXPRGHG-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.23
Rot. Bonds6

About N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine (PubChem CID 45198190) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
PubChem CID45198190
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC NameN-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
SMILESCc1ccc(-c2nn(-c3cccc(F)c3)cc2CN(C)C(C)c2nccs2)o1
InChIInChI=1S/C21H21FN4OS/c1-14-7-8-19(27-14)20-16(12-25(3)15(2)21-23-9-10-28-21)13-26(24-20)18-6-4-5-17(22)11-18/h4-11,13,15H,12H2,1-3H3
InChIKeyVKPHIKXWXPRGHG-UHFFFAOYSA-N
XLogP5.23
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine (CID 45198190) is N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine is Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CN(C)C(C)c2nccs2)o1.
What is the InChIKey of N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine?
The InChIKey is VKPHIKXWXPRGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-14-7-8-19(27-14)20-16(12-25(3)15(2)21-23-9-10-28-21)13-26(24-20)18-6-4-5-17(22)11-18/h4-11,13,15H,12H2,1-3H3.
What are the key properties of N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine?
N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine has a molecular weight of 396.49 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 45198190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).