N-(5-bromo-1,3-thiazol-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide

C8H5BrF2N4OS — CID 4768580

IUPACN-(5-bromo-1,3-thiazol-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ncc(Br)s1)c1ccn(C(F)F)n1
InChIInChI=1S/C8H5BrF2N4OS/c9-5-3-12-8(17-5)13-6(16)4-1-2-15(14-4)7(10)11/h1-3,7H,(H,12,13,16)
InChIKeyDKQYYAJIKCZBLG-UHFFFAOYSA-N
MW323.12 g/mol
LogP2.75
Rot. Bonds3

About N-(5-bromo-1,3-thiazol-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide

N-(5-bromo-1,3-thiazol-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide (PubChem CID 4768580) has the molecular formula C8H5BrF2N4OS and a molecular weight of 323.12 g/mol. Its IUPAC name is N-(5-bromo-1,3-thiazol-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-bromo-1,3-thiazol-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide
PubChem CID4768580
Molecular FormulaC8H5BrF2N4OS
Molecular Weight323.12 g/mol
Exact Mass321.93
IUPAC NameN-(5-bromo-1,3-thiazol-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ncc(Br)s1)c1ccn(C(F)F)n1
InChIInChI=1S/C8H5BrF2N4OS/c9-5-3-12-8(17-5)13-6(16)4-1-2-15(14-4)7(10)11/h1-3,7H,(H,12,13,16)
InChIKeyDKQYYAJIKCZBLG-UHFFFAOYSA-N
XLogP2.75
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.12
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide (CID 4768580) is N-(5-bromo-1,3-thiazol-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(5-bromo-1,3-thiazol-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(5-bromo-1,3-thiazol-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide is O=C(Nc1ncc(Br)s1)c1ccn(C(F)F)n1.
What is the InChIKey of N-(5-bromo-1,3-thiazol-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide?
The InChIKey is DKQYYAJIKCZBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2N4OS/c9-5-3-12-8(17-5)13-6(16)4-1-2-15(14-4)7(10)11/h1-3,7H,(H,12,13,16).
What are the key properties of N-(5-bromo-1,3-thiazol-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide?
N-(5-bromo-1,3-thiazol-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide has a molecular weight of 323.12 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1,3-thiazol-2-yl)-1-(difluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 4768580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).