2-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]benzamide

C21H22BrN3O — CID 27832017

IUPAC2-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]benzamide
SMILESCC(C)(C)c1ccc(Cn2nccc2NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C21H22BrN3O/c1-21(2,3)16-10-8-15(9-11-16)14-25-19(12-13-23-25)24-20(26)17-6-4-5-7-18(17)22/h4-13H,14H2,1-3H3,(H,24,26)
InChIKeyGLCQUBVAFGMUGU-UHFFFAOYSA-N
MW412.33 g/mol
LogP5.24
Rot. Bonds4

About 2-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]benzamide

2-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 27832017) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is 2-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]benzamide
PubChem CID27832017
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC Name2-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]benzamide
SMILESCC(C)(C)c1ccc(Cn2nccc2NC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C21H22BrN3O/c1-21(2,3)16-10-8-15(9-11-16)14-25-19(12-13-23-25)24-20(26)17-6-4-5-7-18(17)22/h4-13H,14H2,1-3H3,(H,24,26)
InChIKeyGLCQUBVAFGMUGU-UHFFFAOYSA-N
XLogP5.24
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-methylfuran-3-carboxamide
CID 34078119
5-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-methylfuran-2-carboxamide
CID 55772310
N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 34078100
N-(2-benzylpyrazol-3-yl)-2-bromo-5-methoxybenzamide
CID 9116244
N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-6-methylpyridine-3-carboxamide
CID 31124402
N-(2-benzylpyrazol-3-yl)-2-iodobenzamide
CID 55359617
N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-5-[(2-oxo-1-pyridinyl)methyl]furan-2-carboxamide
CID 134024755
N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-pyrazol-1-ylpropanamide
CID 134048943
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-ethoxybenzamide
CID 26725871
4-benzamido-N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]benzamide
CID 43048740
N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide
CID 27832039
methyl 2-[3-[[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]carbamoyl]phenoxy]acetate
CID 55875529

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]benzamide?
The IUPAC name of 2-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]benzamide (CID 27832017) is 2-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]benzamide?
The canonical SMILES for 2-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]benzamide is CC(C)(C)c1ccc(Cn2nccc2NC(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]benzamide?
The InChIKey is GLCQUBVAFGMUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O/c1-21(2,3)16-10-8-15(9-11-16)14-25-19(12-13-23-25)24-20(26)17-6-4-5-7-18(17)22/h4-13H,14H2,1-3H3,(H,24,26).
What are the key properties of 2-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]benzamide?
2-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 412.33 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 27832017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).