N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide

C19H17BrClN3O — CID 19287145

IUPACN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)Nc2nn(Cc3ccccc3Cl)cc2Br)cc1
InChIInChI=1S/C19H17BrClN3O/c1-2-13-7-9-14(10-8-13)19(25)22-18-16(20)12-24(23-18)11-15-5-3-4-6-17(15)21/h3-10,12H,2,11H2,1H3,(H,22,23,25)
InChIKeyJVWWOXYEGAUXIR-UHFFFAOYSA-N
MW418.72 g/mol
LogP5.16
Rot. Bonds5

About N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide

N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide (PubChem CID 19287145) has the molecular formula C19H17BrClN3O and a molecular weight of 418.72 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide
PubChem CID19287145
Molecular FormulaC19H17BrClN3O
Molecular Weight418.72 g/mol
Exact Mass417.02
IUPAC NameN-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)Nc2nn(Cc3ccccc3Cl)cc2Br)cc1
InChIInChI=1S/C19H17BrClN3O/c1-2-13-7-9-14(10-8-13)19(25)22-18-16(20)12-24(23-18)11-15-5-3-4-6-17(15)21/h3-10,12H,2,11H2,1H3,(H,22,23,25)
InChIKeyJVWWOXYEGAUXIR-UHFFFAOYSA-N
XLogP5.16
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.72
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286996
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 19287185
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 19287124
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19287198
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19287180
2-bromo-N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19287025
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide
CID 19287018
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19287050
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1H-pyrazole-5-carboxamide
CID 19479317
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19286999
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19287096
4-bromo-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19345019

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide?
The IUPAC name of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide (CID 19287145) is N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide.
What is the SMILES notation for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide?
The canonical SMILES for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide is CCc1ccc(C(=O)Nc2nn(Cc3ccccc3Cl)cc2Br)cc1.
What is the InChIKey of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide?
The InChIKey is JVWWOXYEGAUXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3O/c1-2-13-7-9-14(10-8-13)19(25)22-18-16(20)12-24(23-18)11-15-5-3-4-6-17(15)21/h3-10,12H,2,11H2,1H3,(H,22,23,25).
What are the key properties of N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide?
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide has a molecular weight of 418.72 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-ethylbenzamide is sourced from PubChem (CID 19287145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).