4-bromo-1-(4-fluorophenyl)-N-(5-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide

C19H12BrFN4OS — CID 86967594

IUPAC4-bromo-1-(4-fluorophenyl)-N-(5-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
SMILESO=C(Nc1ncc(-c2ccccc2)s1)c1nn(-c2ccc(F)cc2)cc1Br
InChIInChI=1S/C19H12BrFN4OS/c20-15-11-25(14-8-6-13(21)7-9-14)24-17(15)18(26)23-19-22-10-16(27-19)12-4-2-1-3-5-12/h1-11H,(H,22,23,26)
InChIKeyAKQOHZGFFHZUFW-UHFFFAOYSA-N
MW443.30 g/mol
LogP5.15
Rot. Bonds4

About 4-bromo-1-(4-fluorophenyl)-N-(5-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide

4-bromo-1-(4-fluorophenyl)-N-(5-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide (PubChem CID 86967594) has the molecular formula C19H12BrFN4OS and a molecular weight of 443.30 g/mol. Its IUPAC name is 4-bromo-1-(4-fluorophenyl)-N-(5-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-(4-fluorophenyl)-N-(5-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
PubChem CID86967594
Molecular FormulaC19H12BrFN4OS
Molecular Weight443.30 g/mol
Exact Mass441.99
IUPAC Name4-bromo-1-(4-fluorophenyl)-N-(5-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
SMILESO=C(Nc1ncc(-c2ccccc2)s1)c1nn(-c2ccc(F)cc2)cc1Br
InChIInChI=1S/C19H12BrFN4OS/c20-15-11-25(14-8-6-13(21)7-9-14)24-17(15)18(26)23-19-22-10-16(27-19)12-4-2-1-3-5-12/h1-11H,(H,22,23,26)
InChIKeyAKQOHZGFFHZUFW-UHFFFAOYSA-N
XLogP5.15
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.30
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-fluorophenyl)-N-(5-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-(4-fluorophenyl)-N-(5-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide (CID 86967594) is 4-bromo-1-(4-fluorophenyl)-N-(5-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-(4-fluorophenyl)-N-(5-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-(4-fluorophenyl)-N-(5-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide is O=C(Nc1ncc(-c2ccccc2)s1)c1nn(-c2ccc(F)cc2)cc1Br.
What is the InChIKey of 4-bromo-1-(4-fluorophenyl)-N-(5-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide?
The InChIKey is AKQOHZGFFHZUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrFN4OS/c20-15-11-25(14-8-6-13(21)7-9-14)24-17(15)18(26)23-19-22-10-16(27-19)12-4-2-1-3-5-12/h1-11H,(H,22,23,26).
What are the key properties of 4-bromo-1-(4-fluorophenyl)-N-(5-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide?
4-bromo-1-(4-fluorophenyl)-N-(5-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide has a molecular weight of 443.30 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-fluorophenyl)-N-(5-phenyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 86967594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).