2-[1-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole

C22H21FN4OS — CID 45228232

IUPAC2-[1-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole
SMILESCc1ccc(-c2nn(-c3cccc(F)c3)cc2CN2CCCC2c2nccs2)o1
InChIInChI=1S/C22H21FN4OS/c1-15-7-8-20(28-15)21-16(14-27(25-21)18-5-2-4-17(23)12-18)13-26-10-3-6-19(26)22-24-9-11-29-22/h2,4-5,7-9,11-12,14,19H,3,6,10,13H2,1H3
InChIKeyVIUSMWIMCZURBF-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.37
Rot. Bonds5

About 2-[1-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole

2-[1-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole (PubChem CID 45228232) has the molecular formula C22H21FN4OS and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[1-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole
PubChem CID45228232
Molecular FormulaC22H21FN4OS
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC Name2-[1-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole
SMILESCc1ccc(-c2nn(-c3cccc(F)c3)cc2CN2CCCC2c2nccs2)o1
InChIInChI=1S/C22H21FN4OS/c1-15-7-8-20(28-15)21-16(14-27(25-21)18-5-2-4-17(23)12-18)13-26-10-3-6-19(26)22-24-9-11-29-22/h2,4-5,7-9,11-12,14,19H,3,6,10,13H2,1H3
InChIKeyVIUSMWIMCZURBF-UHFFFAOYSA-N
XLogP5.37
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole?
The IUPAC name of 2-[1-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole (CID 45228232) is 2-[1-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-[1-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole?
The canonical SMILES for 2-[1-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole is Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CN2CCCC2c2nccs2)o1.
What is the InChIKey of 2-[1-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole?
The InChIKey is VIUSMWIMCZURBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4OS/c1-15-7-8-20(28-15)21-16(14-27(25-21)18-5-2-4-17(23)12-18)13-26-10-3-6-19(26)22-24-9-11-29-22/h2,4-5,7-9,11-12,14,19H,3,6,10,13H2,1H3.
What are the key properties of 2-[1-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole?
2-[1-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole has a molecular weight of 408.50 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]-1,3-thiazole is sourced from PubChem (CID 45228232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).