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

C22H18F2N4OS — CID 71796461

IUPAC3-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H18F2N4OS/c1-28-20(12-19(27-28)14-2-6-16(23)7-3-14)21(29)25-11-10-18-13-30-22(26-18)15-4-8-17(24)9-5-15/h2-9,12-13H,10-11H2,1H3,(H,25,29)
InChIKeyCEXJENKEAAIBGU-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.46
Rot. Bonds6

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

3-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 71796461) has the molecular formula C22H18F2N4OS and a molecular weight of 424.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-1-methylpyrazole-5-carboxamide
PubChem CID71796461
Molecular FormulaC22H18F2N4OS
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name3-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCc1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H18F2N4OS/c1-28-20(12-19(27-28)14-2-6-16(23)7-3-14)21(29)25-11-10-18-13-30-22(26-18)15-4-8-17(24)9-5-15/h2-9,12-13H,10-11H2,1H3,(H,25,29)
InChIKeyCEXJENKEAAIBGU-UHFFFAOYSA-N
XLogP4.46
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-1-methylpyrazole-5-carboxamide (CID 71796461) is 3-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-1-methylpyrazole-5-carboxamide is Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCc1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is CEXJENKEAAIBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4OS/c1-28-20(12-19(27-28)14-2-6-16(23)7-3-14)21(29)25-11-10-18-13-30-22(26-18)15-4-8-17(24)9-5-15/h2-9,12-13H,10-11H2,1H3,(H,25,29).
What are the key properties of 3-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-1-methylpyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 71796461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).