3,4-difluoro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide

C18H12F2N4OS2 — CID 27477388

IUPAC3,4-difluoro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(F)c(F)c2)n(-c2nc(-c3cccs3)cs2)n1
InChIInChI=1S/C18H12F2N4OS2/c1-10-7-16(22-17(25)11-4-5-12(19)13(20)8-11)24(23-10)18-21-14(9-27-18)15-3-2-6-26-15/h2-9H,1H3,(H,22,25)
InChIKeyOYRSJBLJTYOHSK-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.90
Rot. Bonds4

About 3,4-difluoro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide

3,4-difluoro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide (PubChem CID 27477388) has the molecular formula C18H12F2N4OS2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3,4-difluoro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide
PubChem CID27477388
Molecular FormulaC18H12F2N4OS2
Molecular Weight402.45 g/mol
Exact Mass402.04
IUPAC Name3,4-difluoro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(F)c(F)c2)n(-c2nc(-c3cccs3)cs2)n1
InChIInChI=1S/C18H12F2N4OS2/c1-10-7-16(22-17(25)11-4-5-12(19)13(20)8-11)24(23-10)18-21-14(9-27-18)15-3-2-6-26-15/h2-9H,1H3,(H,22,25)
InChIKeyOYRSJBLJTYOHSK-UHFFFAOYSA-N
XLogP4.90
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide?
The IUPAC name of 3,4-difluoro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide (CID 27477388) is 3,4-difluoro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2ccc(F)c(F)c2)n(-c2nc(-c3cccs3)cs2)n1.
What is the InChIKey of 3,4-difluoro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide?
The InChIKey is OYRSJBLJTYOHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4OS2/c1-10-7-16(22-17(25)11-4-5-12(19)13(20)8-11)24(23-10)18-21-14(9-27-18)15-3-2-6-26-15/h2-9H,1H3,(H,22,25).
What are the key properties of 3,4-difluoro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide?
3,4-difluoro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide has a molecular weight of 402.45 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 27477388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).