N-(4-bromo-2-fluorophenyl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide

C21H21BrFN3O2 — CID 19273670

IUPACN-(4-bromo-2-fluorophenyl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCC(C)(C)c1ccc(OCn2ccc(C(=O)Nc3ccc(Br)cc3F)n2)cc1
InChIInChI=1S/C21H21BrFN3O2/c1-21(2,3)14-4-7-16(8-5-14)28-13-26-11-10-19(25-26)20(27)24-18-9-6-15(22)12-17(18)23/h4-12H,13H2,1-3H3,(H,24,27)
InChIKeyICHQHDZHLJBMNT-UHFFFAOYSA-N
MW446.32 g/mol
LogP5.37
Rot. Bonds5

About N-(4-bromo-2-fluorophenyl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide

N-(4-bromo-2-fluorophenyl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19273670) has the molecular formula C21H21BrFN3O2 and a molecular weight of 446.32 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19273670
Molecular FormulaC21H21BrFN3O2
Molecular Weight446.32 g/mol
Exact Mass445.08
IUPAC NameN-(4-bromo-2-fluorophenyl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
SMILESCC(C)(C)c1ccc(OCn2ccc(C(=O)Nc3ccc(Br)cc3F)n2)cc1
InChIInChI=1S/C21H21BrFN3O2/c1-21(2,3)14-4-7-16(8-5-14)28-13-26-11-10-19(25-26)20(27)24-18-9-6-15(22)12-17(18)23/h4-12H,13H2,1-3H3,(H,24,27)
InChIKeyICHQHDZHLJBMNT-UHFFFAOYSA-N
XLogP5.37
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.32
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-2-fluorophenyl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19272770
N-(2,4-difluorophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19581536
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
CID 19404073
methyl 4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-methylpyrazole-3-carboxylate
CID 19341685
1-[(4-tert-butylphenoxy)methyl]-N-(4-phenylphenyl)pyrazole-3-carboxamide
CID 19273730
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273787
1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19273831
4-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-propylpyrazole-3-carboxamide
CID 19400129
1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide
CID 19284121
1-[(4-bromophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
CID 19272514
N-(5-chloro-2-hydroxyphenyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269235
1-[(4-bromophenoxy)methyl]-N-[2-(difluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19272389

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide (CID 19273670) is N-(4-bromo-2-fluorophenyl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide is CC(C)(C)c1ccc(OCn2ccc(C(=O)Nc3ccc(Br)cc3F)n2)cc1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is ICHQHDZHLJBMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN3O2/c1-21(2,3)14-4-7-16(8-5-14)28-13-26-11-10-19(25-26)20(27)24-18-9-6-15(22)12-17(18)23/h4-12H,13H2,1-3H3,(H,24,27).
What are the key properties of N-(4-bromo-2-fluorophenyl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide?
N-(4-bromo-2-fluorophenyl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 446.32 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19273670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).