N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C18H12BrF4N3O — CID 31784434

IUPACN-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C(F)(F)F)ccc1Br
InChIInChI=1S/C18H12BrF4N3O/c1-10-8-12(4-7-15(10)19)25-17(27)14-9-24-26(16(14)18(21,22)23)13-5-2-11(20)3-6-13/h2-9H,1H3,(H,25,27)
InChIKeyXTTPSSOYMAORNI-UHFFFAOYSA-N
MW442.21 g/mol
LogP5.35
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 31784434) has the molecular formula C18H12BrF4N3O and a molecular weight of 442.21 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID31784434
Molecular FormulaC18H12BrF4N3O
Molecular Weight442.21 g/mol
Exact Mass441.01
IUPAC NameN-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1cc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C(F)(F)F)ccc1Br
InChIInChI=1S/C18H12BrF4N3O/c1-10-8-12(4-7-15(10)19)25-17(27)14-9-24-26(16(14)18(21,22)23)13-5-2-11(20)3-6-13/h2-9H,1H3,(H,25,27)
InChIKeyXTTPSSOYMAORNI-UHFFFAOYSA-N
XLogP5.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.21
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-difluorophenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31786455
N-[4-bromo-3-(trifluoromethyl)phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24665224
N-(3-fluoro-4-methylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 16579165
N-(4-bromo-3-methylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18267919
N-(4-fluorophenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 31695234
1-(4-chlorophenyl)-N-(3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18228961
1-(4-methylphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51284928
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
N-(4-carbamoylphenyl)-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51285149
N-(3-acetamidophenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18270790
1-(4-chlorophenyl)-N-[4-(3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55817606
N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91360985

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 31784434) is N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1cc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C(F)(F)F)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is XTTPSSOYMAORNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF4N3O/c1-10-8-12(4-7-15(10)19)25-17(27)14-9-24-26(16(14)18(21,22)23)13-5-2-11(20)3-6-13/h2-9H,1H3,(H,25,27).
What are the key properties of N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 442.21 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 31784434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).