2-bromo-N-[1-(4-chlorophenyl)-5-ethylpyrazol-3-yl]benzamide

C18H15BrClN3O — CID 46106953

IUPAC2-bromo-N-[1-(4-chlorophenyl)-5-ethylpyrazol-3-yl]benzamide
SMILESCCc1cc(NC(=O)c2ccccc2Br)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15BrClN3O/c1-2-13-11-17(21-18(24)15-5-3-4-6-16(15)19)22-23(13)14-9-7-12(20)8-10-14/h3-11H,2H2,1H3,(H,21,22,24)
InChIKeyDSICNIUHOKXPFK-UHFFFAOYSA-N
MW404.70 g/mol
LogP5.10
Rot. Bonds4

About 2-bromo-N-[1-(4-chlorophenyl)-5-ethylpyrazol-3-yl]benzamide

2-bromo-N-[1-(4-chlorophenyl)-5-ethylpyrazol-3-yl]benzamide (PubChem CID 46106953) has the molecular formula C18H15BrClN3O and a molecular weight of 404.70 g/mol. Its IUPAC name is 2-bromo-N-[1-(4-chlorophenyl)-5-ethylpyrazol-3-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-(4-chlorophenyl)-5-ethylpyrazol-3-yl]benzamide
PubChem CID46106953
Molecular FormulaC18H15BrClN3O
Molecular Weight404.70 g/mol
Exact Mass403.01
IUPAC Name2-bromo-N-[1-(4-chlorophenyl)-5-ethylpyrazol-3-yl]benzamide
SMILESCCc1cc(NC(=O)c2ccccc2Br)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15BrClN3O/c1-2-13-11-17(21-18(24)15-5-3-4-6-16(15)19)22-23(13)14-9-7-12(20)8-10-14/h3-11H,2H2,1H3,(H,21,22,24)
InChIKeyDSICNIUHOKXPFK-UHFFFAOYSA-N
XLogP5.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.70
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(4-chlorophenyl)-5-ethylpyrazol-3-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-(4-chlorophenyl)-5-ethylpyrazol-3-yl]benzamide (CID 46106953) is 2-bromo-N-[1-(4-chlorophenyl)-5-ethylpyrazol-3-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-(4-chlorophenyl)-5-ethylpyrazol-3-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-(4-chlorophenyl)-5-ethylpyrazol-3-yl]benzamide is CCc1cc(NC(=O)c2ccccc2Br)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-bromo-N-[1-(4-chlorophenyl)-5-ethylpyrazol-3-yl]benzamide?
The InChIKey is DSICNIUHOKXPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrClN3O/c1-2-13-11-17(21-18(24)15-5-3-4-6-16(15)19)22-23(13)14-9-7-12(20)8-10-14/h3-11H,2H2,1H3,(H,21,22,24).
What are the key properties of 2-bromo-N-[1-(4-chlorophenyl)-5-ethylpyrazol-3-yl]benzamide?
2-bromo-N-[1-(4-chlorophenyl)-5-ethylpyrazol-3-yl]benzamide has a molecular weight of 404.70 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(4-chlorophenyl)-5-ethylpyrazol-3-yl]benzamide is sourced from PubChem (CID 46106953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).