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

C21H23Cl2N3O — CID 67527941

IUPAC4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline
SMILESCNc1ccc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)cc1C
InChIInChI=1S/C21H23Cl2N3O/c1-13(2)16-11-25-26(21-17(22)6-5-7-18(21)23)20(16)12-27-15-8-9-19(24-4)14(3)10-15/h5-11,13,24H,12H2,1-4H3
InChIKeyZMYVNLUQZOLTHI-UHFFFAOYSA-N
MW404.34 g/mol
LogP6.23
Rot. Bonds6

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

4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline (PubChem CID 67527941) has the molecular formula C21H23Cl2N3O and a molecular weight of 404.34 g/mol. Its IUPAC name is 4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline.

Molecular Properties

Compound Name4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline
PubChem CID67527941
Molecular FormulaC21H23Cl2N3O
Molecular Weight404.34 g/mol
Exact Mass403.12
IUPAC Name4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline
SMILESCNc1ccc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)cc1C
InChIInChI=1S/C21H23Cl2N3O/c1-13(2)16-11-25-26(21-17(22)6-5-7-18(21)23)20(16)12-27-15-8-9-19(24-4)14(3)10-15/h5-11,13,24H,12H2,1-4H3
InChIKeyZMYVNLUQZOLTHI-UHFFFAOYSA-N
XLogP6.23
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 45185817
CID 45185817
CID 45197794
CID 45197794
CID 57443372
CID 57443372
CID 59240061
CID 59240061
CID 59339806
CID 59339806
CID 59632984
CID 59632984
CID 68090923
CID 68090923
CID 139810976
CID 139810976
CID 141189686
CID 141189686
CID 143695473
CID 143695473
CID 145050358
CID 145050358
CID 159673073
CID 159673073

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline?
The IUPAC name of 4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline (CID 67527941) is 4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline.
What is the SMILES notation for 4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline?
The canonical SMILES for 4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline is CNc1ccc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)cc1C.
What is the InChIKey of 4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline?
The InChIKey is ZMYVNLUQZOLTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O/c1-13(2)16-11-25-26(21-17(22)6-5-7-18(21)23)20(16)12-27-15-8-9-19(24-4)14(3)10-15/h5-11,13,24H,12H2,1-4H3.
What are the key properties of 4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline?
4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline has a molecular weight of 404.34 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-N,2-dimethylaniline is sourced from PubChem (CID 67527941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).