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

C17H11Br2Cl2N3O — CID 19345019

IUPAC4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)c1ccc(Br)cc1
InChIInChI=1S/C17H11Br2Cl2N3O/c18-12-4-2-11(3-5-12)17(25)22-16-13(19)9-24(23-16)8-10-1-6-14(20)15(21)7-10/h1-7,9H,8H2,(H,22,23,25)
InChIKeyVJVSWTOJYQTHTB-UHFFFAOYSA-N
MW504.01 g/mol
LogP6.02
Rot. Bonds4

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

4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide (PubChem CID 19345019) has the molecular formula C17H11Br2Cl2N3O and a molecular weight of 504.01 g/mol. Its IUPAC name is 4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
PubChem CID19345019
Molecular FormulaC17H11Br2Cl2N3O
Molecular Weight504.01 g/mol
Exact Mass500.86
IUPAC Name4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)c1ccc(Br)cc1
InChIInChI=1S/C17H11Br2Cl2N3O/c18-12-4-2-11(3-5-12)17(25)22-16-13(19)9-24(23-16)8-10-1-6-14(20)15(21)7-10/h1-7,9H,8H2,(H,22,23,25)
InChIKeyVJVSWTOJYQTHTB-UHFFFAOYSA-N
XLogP6.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.01
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19398624
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19345139
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19345156
4-bromo-N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286996
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 11154069
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19345119
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromopyrazol-1-yl)acetamide
CID 19524643
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(2-bromophenoxy)methyl]benzamide
CID 19345085
3-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19398662
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476152
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267982
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524948

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide (CID 19345019) is 4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide is O=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide?
The InChIKey is VJVSWTOJYQTHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Br2Cl2N3O/c18-12-4-2-11(3-5-12)17(25)22-16-13(19)9-24(23-16)8-10-1-6-14(20)15(21)7-10/h1-7,9H,8H2,(H,22,23,25).
What are the key properties of 4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide?
4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide has a molecular weight of 504.01 g/mol, XLogP of 6.02, 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-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide is sourced from PubChem (CID 19345019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).