1-[(4-bromopyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide

C16H11BrF2N6O2S — CID 19271862

IUPAC1-[(4-bromopyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide
SMILESO=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccn(Cn2cc(Br)cn2)n1
InChIInChI=1S/C16H11BrF2N6O2S/c17-9-6-20-25(7-9)8-24-4-3-12(23-24)14(26)22-16-21-11-2-1-10(27-15(18)19)5-13(11)28-16/h1-7,15H,8H2,(H,21,22,26)
InChIKeyMLZYGDGQXBOLTD-UHFFFAOYSA-N
MW469.27 g/mol
LogP3.81
Rot. Bonds6

About 1-[(4-bromopyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide

1-[(4-bromopyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide (PubChem CID 19271862) has the molecular formula C16H11BrF2N6O2S and a molecular weight of 469.27 g/mol. Its IUPAC name is 1-[(4-bromopyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-bromopyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide
PubChem CID19271862
Molecular FormulaC16H11BrF2N6O2S
Molecular Weight469.27 g/mol
Exact Mass467.98
IUPAC Name1-[(4-bromopyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide
SMILESO=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccn(Cn2cc(Br)cn2)n1
InChIInChI=1S/C16H11BrF2N6O2S/c17-9-6-20-25(7-9)8-24-4-3-12(23-24)14(26)22-16-21-11-2-1-10(27-15(18)19)5-13(11)28-16/h1-7,15H,8H2,(H,21,22,26)
InChIKeyMLZYGDGQXBOLTD-UHFFFAOYSA-N
XLogP3.81
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.27
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]pyrazole-3-carboxamide
CID 19271867
N-(6-bromo-1,3-benzothiazol-2-yl)-1-ethylpyrazole-3-carboxamide
CID 17168187
1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(difluoromethoxy)-3-ethoxyphenyl]pyrazole-3-carboxamide
CID 19271868
1-[(4-bromopyrazol-1-yl)methyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-3-carboxamide
CID 19271649
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263168
1-[(4-bromopyrazol-1-yl)methyl]-N-phenylpyrazole-3-carboxamide
CID 19271719
1-[(4-bromopyrazol-1-yl)methyl]-N-ethylpyrazole-3-carboxamide
CID 19271904
1-[(4-bromopyrazol-1-yl)methyl]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19271709
1-[(4-methoxyphenoxy)methyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 4776848
1-[(4-bromopyrazol-1-yl)methyl]-N-butan-2-ylpyrazole-3-carboxamide
CID 19271750
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 19525630
N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]-1-ethyl-4-nitropyrazole-5-carboxamide
CID 19476515

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-bromopyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide (CID 19271862) is 1-[(4-bromopyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-bromopyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-bromopyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide is O=C(Nc1nc2ccc(OC(F)F)cc2s1)c1ccn(Cn2cc(Br)cn2)n1.
What is the InChIKey of 1-[(4-bromopyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide?
The InChIKey is MLZYGDGQXBOLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF2N6O2S/c17-9-6-20-25(7-9)8-24-4-3-12(23-24)14(26)22-16-21-11-2-1-10(27-15(18)19)5-13(11)28-16/h1-7,15H,8H2,(H,21,22,26).
What are the key properties of 1-[(4-bromopyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide?
1-[(4-bromopyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide has a molecular weight of 469.27 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromopyrazol-1-yl)methyl]-N-[6-(difluoromethoxy)-1,3-benzothiazol-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19271862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).