N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-4-chloro-N-(4-chlorophenyl)benzamide

C23H16BrCl2N3O — CID 23283882

IUPACN-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-4-chloro-N-(4-chlorophenyl)benzamide
SMILESCn1cc(Br)c(-c2cccc(N(C(=O)c3ccc(Cl)cc3)c3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C23H16BrCl2N3O/c1-28-14-21(24)22(27-28)16-3-2-4-20(13-16)29(19-11-9-18(26)10-12-19)23(30)15-5-7-17(25)8-6-15/h2-14H,1H3
InChIKeyXDAGSLYJWGXIBE-UHFFFAOYSA-N
MW501.21 g/mol
LogP7.13
Rot. Bonds4

About N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-4-chloro-N-(4-chlorophenyl)benzamide

N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-4-chloro-N-(4-chlorophenyl)benzamide (PubChem CID 23283882) has the molecular formula C23H16BrCl2N3O and a molecular weight of 501.21 g/mol. Its IUPAC name is N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-4-chloro-N-(4-chlorophenyl)benzamide.

Molecular Properties

Compound NameN-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-4-chloro-N-(4-chlorophenyl)benzamide
PubChem CID23283882
Molecular FormulaC23H16BrCl2N3O
Molecular Weight501.21 g/mol
Exact Mass498.99
IUPAC NameN-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-4-chloro-N-(4-chlorophenyl)benzamide
SMILESCn1cc(Br)c(-c2cccc(N(C(=O)c3ccc(Cl)cc3)c3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C23H16BrCl2N3O/c1-28-14-21(24)22(27-28)16-3-2-4-20(13-16)29(19-11-9-18(26)10-12-19)23(30)15-5-7-17(25)8-6-15/h2-14H,1H3
InChIKeyXDAGSLYJWGXIBE-UHFFFAOYSA-N
XLogP7.13
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.21
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-4-chloro-N-(4-chlorophenyl)benzamide?
The IUPAC name of N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-4-chloro-N-(4-chlorophenyl)benzamide (CID 23283882) is N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-4-chloro-N-(4-chlorophenyl)benzamide.
What is the SMILES notation for N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-4-chloro-N-(4-chlorophenyl)benzamide?
The canonical SMILES for N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-4-chloro-N-(4-chlorophenyl)benzamide is Cn1cc(Br)c(-c2cccc(N(C(=O)c3ccc(Cl)cc3)c3ccc(Cl)cc3)c2)n1.
What is the InChIKey of N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-4-chloro-N-(4-chlorophenyl)benzamide?
The InChIKey is XDAGSLYJWGXIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrCl2N3O/c1-28-14-21(24)22(27-28)16-3-2-4-20(13-16)29(19-11-9-18(26)10-12-19)23(30)15-5-7-17(25)8-6-15/h2-14H,1H3.
What are the key properties of N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-4-chloro-N-(4-chlorophenyl)benzamide?
N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-4-chloro-N-(4-chlorophenyl)benzamide has a molecular weight of 501.21 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-4-chloro-N-(4-chlorophenyl)benzamide is sourced from PubChem (CID 23283882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).