N-[3-bromo-5-(methanesulfonamido)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

C17H13BrF3N5O3S — CID 169144760

IUPACN-[3-bromo-5-(methanesulfonamido)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCS(=O)(=O)Nc1cc(Br)cc(NC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2)c1
InChIInChI=1S/C17H13BrF3N5O3S/c1-30(28,29)25-14-5-12(18)4-13(6-14)24-16(27)10-7-23-26(9-10)15-3-2-11(8-22-15)17(19,20)21/h2-9,25H,1H3,(H,24,27)
InChIKeyCJANBTLURIWDHV-UHFFFAOYSA-N
MW504.29 g/mol
LogP3.67
Rot. Bonds5

About N-[3-bromo-5-(methanesulfonamido)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

N-[3-bromo-5-(methanesulfonamido)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 169144760) has the molecular formula C17H13BrF3N5O3S and a molecular weight of 504.29 g/mol. Its IUPAC name is N-[3-bromo-5-(methanesulfonamido)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-bromo-5-(methanesulfonamido)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID169144760
Molecular FormulaC17H13BrF3N5O3S
Molecular Weight504.29 g/mol
Exact Mass502.99
IUPAC NameN-[3-bromo-5-(methanesulfonamido)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCS(=O)(=O)Nc1cc(Br)cc(NC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2)c1
InChIInChI=1S/C17H13BrF3N5O3S/c1-30(28,29)25-14-5-12(18)4-13(6-14)24-16(27)10-7-23-26(9-10)15-3-2-11(8-22-15)17(19,20)21/h2-9,25H,1H3,(H,24,27)
InChIKeyCJANBTLURIWDHV-UHFFFAOYSA-N
XLogP3.67
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.29
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-phenyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25468256
1-(2-fluorophenyl)-N-[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]pyrazole-4-carboxamide
CID 86883513
N-[3-bromo-5-(trifluoromethyl)phenyl]benzamide
CID 65490452
N-(3-amino-5-bromophenyl)-1-[6-(difluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 169144987
N-[3-(methanesulfonamido)-5-(trifluoromethyl)phenyl]methanesulfonamide
CID 2805852
1-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 20931902
1-[5-[[3-(methanesulfonamido)-2-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyrazole-4-carboxylic acid
CID 69056210
2-amino-N-(1-pyridin-2-ylpyrazol-4-yl)-5-(trifluoromethyl)benzamide
CID 118427664
N-(3-acetamidophenyl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 39038518
N-(4-methylphenyl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46430085
N-[3-bromo-5-(methylsulfanylamino)phenyl]-1-(5-cyano-2-methylphenyl)pyrazole-4-carboxamide
CID 169144863
N-[3-bromo-5-(trifluoromethyl)phenyl]-5-hydroxypyridine-3-carboxamide
CID 65490043

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-5-(methanesulfonamido)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of N-[3-bromo-5-(methanesulfonamido)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (CID 169144760) is N-[3-bromo-5-(methanesulfonamido)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-bromo-5-(methanesulfonamido)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[3-bromo-5-(methanesulfonamido)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is CS(=O)(=O)Nc1cc(Br)cc(NC(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2)c1.
What is the InChIKey of N-[3-bromo-5-(methanesulfonamido)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is CJANBTLURIWDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3N5O3S/c1-30(28,29)25-14-5-12(18)4-13(6-14)24-16(27)10-7-23-26(9-10)15-3-2-11(8-22-15)17(19,20)21/h2-9,25H,1H3,(H,24,27).
What are the key properties of N-[3-bromo-5-(methanesulfonamido)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
N-[3-bromo-5-(methanesulfonamido)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 504.29 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-5-(methanesulfonamido)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 169144760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).