4-(2-bromoethoxy)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]benzamide

C20H18BrClFN3O2 — CID 156902279

IUPAC4-(2-bromoethoxy)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]benzamide
SMILESCc1nn(-c2ccc(NC(=O)c3ccc(OCCBr)cc3)cc2F)c(C)c1Cl
InChIInChI=1S/C20H18BrClFN3O2/c1-12-19(22)13(2)26(25-12)18-8-5-15(11-17(18)23)24-20(27)14-3-6-16(7-4-14)28-10-9-21/h3-8,11H,9-10H2,1-2H3,(H,24,27)
InChIKeyUWADEPCEMVTXRY-UHFFFAOYSA-N
MW466.74 g/mol
LogP5.31
Rot. Bonds6

About 4-(2-bromoethoxy)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]benzamide

4-(2-bromoethoxy)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]benzamide (PubChem CID 156902279) has the molecular formula C20H18BrClFN3O2 and a molecular weight of 466.74 g/mol. Its IUPAC name is 4-(2-bromoethoxy)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]benzamide.

Molecular Properties

Compound Name4-(2-bromoethoxy)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]benzamide
PubChem CID156902279
Molecular FormulaC20H18BrClFN3O2
Molecular Weight466.74 g/mol
Exact Mass465.03
IUPAC Name4-(2-bromoethoxy)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]benzamide
SMILESCc1nn(-c2ccc(NC(=O)c3ccc(OCCBr)cc3)cc2F)c(C)c1Cl
InChIInChI=1S/C20H18BrClFN3O2/c1-12-19(22)13(2)26(25-12)18-8-5-15(11-17(18)23)24-20(27)14-3-6-16(7-4-14)28-10-9-21/h3-8,11H,9-10H2,1-2H3,(H,24,27)
InChIKeyUWADEPCEMVTXRY-UHFFFAOYSA-N
XLogP5.31
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.74
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]-4-[4-(4-methylpiperazin-1-yl)butoxy]benzamide
CID 156902246
N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55961631
N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-4-[(4-cyanophenyl)methoxy]benzamide
CID 156902361
4-[(4-bromo-1-methylpyrazol-3-yl)methoxy]-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]benzamide
CID 156902294
N-[4-(cyanomethoxy)phenyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55638721
4-ethoxy-N-(3-fluoro-4-methylphenyl)benzamide
CID 2969739
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3-methoxyphenyl)benzamide
CID 26914610
1-(2,4-difluorophenyl)-3,5-dimethyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazole-4-carboxamide
CID 55968654
N-(3,4-dichlorophenyl)-4-propoxybenzamide
CID 4938387
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorobenzenecarboximidamide
CID 55038602
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-cyanophenyl)benzamide
CID 26289954
N-(3-chloro-4-fluorophenyl)-4-heptoxybenzamide
CID 4950672

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethoxy)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]benzamide?
The IUPAC name of 4-(2-bromoethoxy)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]benzamide (CID 156902279) is 4-(2-bromoethoxy)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]benzamide.
What is the SMILES notation for 4-(2-bromoethoxy)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]benzamide?
The canonical SMILES for 4-(2-bromoethoxy)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]benzamide is Cc1nn(-c2ccc(NC(=O)c3ccc(OCCBr)cc3)cc2F)c(C)c1Cl.
What is the InChIKey of 4-(2-bromoethoxy)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]benzamide?
The InChIKey is UWADEPCEMVTXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClFN3O2/c1-12-19(22)13(2)26(25-12)18-8-5-15(11-17(18)23)24-20(27)14-3-6-16(7-4-14)28-10-9-21/h3-8,11H,9-10H2,1-2H3,(H,24,27).
What are the key properties of 4-(2-bromoethoxy)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]benzamide?
4-(2-bromoethoxy)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]benzamide has a molecular weight of 466.74 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethoxy)-N-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-fluorophenyl]benzamide is sourced from PubChem (CID 156902279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).