4-bromo-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide

C17H11BrCl3N3O — CID 19398624

IUPAC4-bromo-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C17H11BrCl3N3O/c18-12-4-2-11(3-5-12)17(25)22-16-15(21)9-24(23-16)8-10-1-6-13(19)14(20)7-10/h1-7,9H,8H2,(H,22,23,25)
InChIKeyPKJPQBJIJVRWAL-UHFFFAOYSA-N
MW459.56 g/mol
LogP5.91
Rot. Bonds4

About 4-bromo-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide

4-bromo-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 19398624) has the molecular formula C17H11BrCl3N3O and a molecular weight of 459.56 g/mol. Its IUPAC name is 4-bromo-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
PubChem CID19398624
Molecular FormulaC17H11BrCl3N3O
Molecular Weight459.56 g/mol
Exact Mass456.92
IUPAC Name4-bromo-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl)c1ccc(Br)cc1
InChIInChI=1S/C17H11BrCl3N3O/c18-12-4-2-11(3-5-12)17(25)22-16-15(21)9-24(23-16)8-10-1-6-13(19)14(20)7-10/h1-7,9H,8H2,(H,22,23,25)
InChIKeyPKJPQBJIJVRWAL-UHFFFAOYSA-N
XLogP5.91
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19345019
3-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19398662
1-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19272406
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19407319
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
CID 19398768
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19262280
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19513655
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474899
2-[4-[[1-[(4-bromophenyl)methyl]-4-chloropyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504840
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19345139
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-phenylbenzamide
CID 19407354
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19345156

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide (CID 19398624) is 4-bromo-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide is O=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide?
The InChIKey is PKJPQBJIJVRWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl3N3O/c18-12-4-2-11(3-5-12)17(25)22-16-15(21)9-24(23-16)8-10-1-6-13(19)14(20)7-10/h1-7,9H,8H2,(H,22,23,25).
What are the key properties of 4-bromo-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide?
4-bromo-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 459.56 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 19398624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).