N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-bromo-5-fluorobenzamide

C21H21BrFN3O — CID 55555171

IUPACN-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-bromo-5-fluorobenzamide
SMILESCC(C)(C)c1cc(NC(=O)c2cc(F)ccc2Br)n(Cc2ccccc2)n1
InChIInChI=1S/C21H21BrFN3O/c1-21(2,3)18-12-19(26(25-18)13-14-7-5-4-6-8-14)24-20(27)16-11-15(23)9-10-17(16)22/h4-12H,13H2,1-3H3,(H,24,27)
InChIKeyGHCOWCMKMOKJOW-UHFFFAOYSA-N
MW430.32 g/mol
LogP5.38
Rot. Bonds4

About N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-bromo-5-fluorobenzamide

N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-bromo-5-fluorobenzamide (PubChem CID 55555171) has the molecular formula C21H21BrFN3O and a molecular weight of 430.32 g/mol. Its IUPAC name is N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-bromo-5-fluorobenzamide.

Molecular Properties

Compound NameN-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-bromo-5-fluorobenzamide
PubChem CID55555171
Molecular FormulaC21H21BrFN3O
Molecular Weight430.32 g/mol
Exact Mass429.09
IUPAC NameN-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-bromo-5-fluorobenzamide
SMILESCC(C)(C)c1cc(NC(=O)c2cc(F)ccc2Br)n(Cc2ccccc2)n1
InChIInChI=1S/C21H21BrFN3O/c1-21(2,3)18-12-19(26(25-18)13-14-7-5-4-6-8-14)24-20(27)16-11-15(23)9-10-17(16)22/h4-12H,13H2,1-3H3,(H,24,27)
InChIKeyGHCOWCMKMOKJOW-UHFFFAOYSA-N
XLogP5.38
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.32
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-5-fluorobenzamide
CID 56550955
N-[2-[(1-benzyl-3-tert-butylpyrazol-5-yl)amino]-2-oxoethyl]-5-bromofuran-2-carboxamide
CID 112813566
1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(3-hydroxypropyl)urea
CID 110891167
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-4-(methylamino)butanamide;hydrochloride
CID 119704768
7-amino-N-(1-benzyl-3-tert-butylpyrazol-5-yl)heptanamide
CID 119704765
1-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(1-hydroxybutan-2-yl)urea
CID 110891166
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2,2-dichlorocyclopropane-1-carboxamide
CID 78847394
3-amino-N-(1-benzyl-3-tert-butylpyrazol-5-yl)butanamide;hydrochloride
CID 119704784
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-cyclopropylpyrimidine-4-carboxamide
CID 86939297
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55555243
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-3-(4-methylphenyl)sulfonylpropanamide
CID 55555165
4-(2-amino-2-oxoethoxy)-N-(1-benzyl-3-tert-butylpyrazol-5-yl)-3,5-dimethoxybenzamide
CID 52564102

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-bromo-5-fluorobenzamide?
The IUPAC name of N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-bromo-5-fluorobenzamide (CID 55555171) is N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-bromo-5-fluorobenzamide.
What is the SMILES notation for N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-bromo-5-fluorobenzamide?
The canonical SMILES for N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-bromo-5-fluorobenzamide is CC(C)(C)c1cc(NC(=O)c2cc(F)ccc2Br)n(Cc2ccccc2)n1.
What is the InChIKey of N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-bromo-5-fluorobenzamide?
The InChIKey is GHCOWCMKMOKJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN3O/c1-21(2,3)18-12-19(26(25-18)13-14-7-5-4-6-8-14)24-20(27)16-11-15(23)9-10-17(16)22/h4-12H,13H2,1-3H3,(H,24,27).
What are the key properties of N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-bromo-5-fluorobenzamide?
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-bromo-5-fluorobenzamide has a molecular weight of 430.32 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3-tert-butylpyrazol-5-yl)-2-bromo-5-fluorobenzamide is sourced from PubChem (CID 55555171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).