3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide

C19H17BrClN3O — CID 17088711

IUPAC3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cccc(Br)c1
InChIInChI=1S/C19H17BrClN3O/c1-12-18(22-19(25)15-4-3-5-16(20)10-15)13(2)24(23-12)11-14-6-8-17(21)9-7-14/h3-10H,11H2,1-2H3,(H,22,25)
InChIKeyGBQHONCBKFMKPX-UHFFFAOYSA-N
MW418.72 g/mol
LogP5.22
Rot. Bonds4

About 3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide

3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (PubChem CID 17088711) has the molecular formula C19H17BrClN3O and a molecular weight of 418.72 g/mol. Its IUPAC name is 3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
PubChem CID17088711
Molecular FormulaC19H17BrClN3O
Molecular Weight418.72 g/mol
Exact Mass417.02
IUPAC Name3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cccc(Br)c1
InChIInChI=1S/C19H17BrClN3O/c1-12-18(22-19(25)15-4-3-5-16(20)10-15)13(2)24(23-12)11-14-6-8-17(21)9-7-14/h3-10H,11H2,1-2H3,(H,22,25)
InChIKeyGBQHONCBKFMKPX-UHFFFAOYSA-N
XLogP5.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.72
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-fluorobenzamide
CID 17088813
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19283987
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 17088646
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide
CID 19396090
3-[(4-chloro-2-methylphenoxy)methyl]-N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19338003
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-4-carboxamide
CID 35521557
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(trifluoromethyl)benzamide
CID 19409804
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzamide
CID 19411783
4-[(4-chlorophenoxy)methyl]-N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19346665
6-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118170976
3-[(2-bromophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19411839
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloro-4,5-difluorobenzamide
CID 35278379

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The IUPAC name of 3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (CID 17088711) is 3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The canonical SMILES for 3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The InChIKey is GBQHONCBKFMKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3O/c1-12-18(22-19(25)15-4-3-5-16(20)10-15)13(2)24(23-12)11-14-6-8-17(21)9-7-14/h3-10H,11H2,1-2H3,(H,22,25).
What are the key properties of 3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide has a molecular weight of 418.72 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is sourced from PubChem (CID 17088711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).