3-(4-fluorophenyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrazole-5-carboxamide

C22H19FN4OS — CID 46968270

IUPAC3-(4-fluorophenyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H19FN4OS/c1-27-20(13-18(26-27)16-7-9-17(23)10-8-16)22(28)24-12-11-21-25-19(14-29-21)15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3,(H,24,28)
InChIKeyUYNNKUDFROPPIU-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.32
Rot. Bonds6

About 3-(4-fluorophenyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrazole-5-carboxamide

3-(4-fluorophenyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrazole-5-carboxamide (PubChem CID 46968270) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrazole-5-carboxamide
PubChem CID46968270
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC Name3-(4-fluorophenyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C22H19FN4OS/c1-27-20(13-18(26-27)16-7-9-17(23)10-8-16)22(28)24-12-11-21-25-19(14-29-21)15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3,(H,24,28)
InChIKeyUYNNKUDFROPPIU-UHFFFAOYSA-N
XLogP4.32
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrazole-5-carboxamide (CID 46968270) is 3-(4-fluorophenyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrazole-5-carboxamide is Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCc1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-(4-fluorophenyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrazole-5-carboxamide?
The InChIKey is UYNNKUDFROPPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c1-27-20(13-18(26-27)16-7-9-17(23)10-8-16)22(28)24-12-11-21-25-19(14-29-21)15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3,(H,24,28).
What are the key properties of 3-(4-fluorophenyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrazole-5-carboxamide?
3-(4-fluorophenyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrazole-5-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-methyl-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 46968270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).