N-(2-bromoethyl)-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline

C23H26BrCl2N3O — CID 57443269

IUPACN-(2-bromoethyl)-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N(C)CCBr
InChIInChI=1S/C23H26BrCl2N3O/c1-15(2)18-13-27-29(23-19(25)6-5-7-20(23)26)22(18)14-30-17-8-9-21(16(3)12-17)28(4)11-10-24/h5-9,12-13,15H,10-11,14H2,1-4H3
InChIKeyFRIYZZJZQXAKQF-UHFFFAOYSA-N
MW511.29 g/mol
LogP7.02
Rot. Bonds8

About N-(2-bromoethyl)-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline

N-(2-bromoethyl)-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline (PubChem CID 57443269) has the molecular formula C23H26BrCl2N3O and a molecular weight of 511.29 g/mol. Its IUPAC name is N-(2-bromoethyl)-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline.

Molecular Properties

Compound NameN-(2-bromoethyl)-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline
PubChem CID57443269
Molecular FormulaC23H26BrCl2N3O
Molecular Weight511.29 g/mol
Exact Mass509.06
IUPAC NameN-(2-bromoethyl)-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N(C)CCBr
InChIInChI=1S/C23H26BrCl2N3O/c1-15(2)18-13-27-29(23-19(25)6-5-7-20(23)26)22(18)14-30-17-8-9-21(16(3)12-17)28(4)11-10-24/h5-9,12-13,15H,10-11,14H2,1-4H3
InChIKeyFRIYZZJZQXAKQF-UHFFFAOYSA-N
XLogP7.02
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.29
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

CID 3046933
CID 3046933
CID 59632984
CID 59632984
CID 59633047
CID 59633047
CID 141189686
CID 141189686
CID 142705284
CID 142705284
CID 3046934
CID 3046934
CID 24780221
CID 24780221
CID 24780647
CID 24780647
CID 57443271
CID 57443271
CID 57931285
CID 57931285
CID 67527775
CID 67527775
CID 67527777
CID 67527777

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline?
The IUPAC name of N-(2-bromoethyl)-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline (CID 57443269) is N-(2-bromoethyl)-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline.
What is the SMILES notation for N-(2-bromoethyl)-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline?
The canonical SMILES for N-(2-bromoethyl)-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1N(C)CCBr.
What is the InChIKey of N-(2-bromoethyl)-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline?
The InChIKey is FRIYZZJZQXAKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrCl2N3O/c1-15(2)18-13-27-29(23-19(25)6-5-7-20(23)26)22(18)14-30-17-8-9-21(16(3)12-17)28(4)11-10-24/h5-9,12-13,15H,10-11,14H2,1-4H3.
What are the key properties of N-(2-bromoethyl)-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline?
N-(2-bromoethyl)-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline has a molecular weight of 511.29 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline is sourced from PubChem (CID 57443269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).