N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3,5-dichlorobenzamide

C17H12BrCl2N3O — CID 18206219

IUPACN-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3,5-dichlorobenzamide
SMILESO=C(Nc1ccnn1Cc1ccccc1Br)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H12BrCl2N3O/c18-15-4-2-1-3-11(15)10-23-16(5-6-21-23)22-17(24)12-7-13(19)9-14(20)8-12/h1-9H,10H2,(H,22,24)
InChIKeyXPHAAFKAGQERLK-UHFFFAOYSA-N
MW425.11 g/mol
LogP5.25
Rot. Bonds4

About N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3,5-dichlorobenzamide

N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3,5-dichlorobenzamide (PubChem CID 18206219) has the molecular formula C17H12BrCl2N3O and a molecular weight of 425.11 g/mol. Its IUPAC name is N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3,5-dichlorobenzamide
PubChem CID18206219
Molecular FormulaC17H12BrCl2N3O
Molecular Weight425.11 g/mol
Exact Mass422.95
IUPAC NameN-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3,5-dichlorobenzamide
SMILESO=C(Nc1ccnn1Cc1ccccc1Br)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H12BrCl2N3O/c18-15-4-2-1-3-11(15)10-23-16(5-6-21-23)22-17(24)12-7-13(19)9-14(20)8-12/h1-9H,10H2,(H,22,24)
InChIKeyXPHAAFKAGQERLK-UHFFFAOYSA-N
XLogP5.25
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.11
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3,5-dichlorobenzamide?
The IUPAC name of N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3,5-dichlorobenzamide (CID 18206219) is N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3,5-dichlorobenzamide.
What is the SMILES notation for N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3,5-dichlorobenzamide?
The canonical SMILES for N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3,5-dichlorobenzamide is O=C(Nc1ccnn1Cc1ccccc1Br)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3,5-dichlorobenzamide?
The InChIKey is XPHAAFKAGQERLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl2N3O/c18-15-4-2-1-3-11(15)10-23-16(5-6-21-23)22-17(24)12-7-13(19)9-14(20)8-12/h1-9H,10H2,(H,22,24).
What are the key properties of N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3,5-dichlorobenzamide?
N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3,5-dichlorobenzamide has a molecular weight of 425.11 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3,5-dichlorobenzamide is sourced from PubChem (CID 18206219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).