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

C21H23Cl2N3O — CID 67527940

IUPAC[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanamine
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1CN
InChIInChI=1S/C21H23Cl2N3O/c1-13(2)17-11-25-26(21-18(22)5-4-6-19(21)23)20(17)12-27-16-8-7-15(10-24)14(3)9-16/h4-9,11,13H,10,12,24H2,1-3H3
InChIKeyUNNPBQBLOIFIAS-UHFFFAOYSA-N
MW404.34 g/mol
LogP5.65
Rot. Bonds6

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

[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanamine (PubChem CID 67527940) 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]-2-methylphenyl]methanamine.

Molecular Properties

Compound Name[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanamine
PubChem CID67527940
Molecular FormulaC21H23Cl2N3O
Molecular Weight404.34 g/mol
Exact Mass403.12
IUPAC Name[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanamine
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1CN
InChIInChI=1S/C21H23Cl2N3O/c1-13(2)17-11-25-26(21-18(22)5-4-6-19(21)23)20(17)12-27-16-8-7-15(10-24)14(3)9-16/h4-9,11,13H,10,12,24H2,1-3H3
InChIKeyUNNPBQBLOIFIAS-UHFFFAOYSA-N
XLogP5.65
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanamine?
The IUPAC name of [4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanamine (CID 67527940) is [4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanamine.
What is the SMILES notation for [4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanamine?
The canonical SMILES for [4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanamine is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1CN.
What is the InChIKey of [4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanamine?
The InChIKey is UNNPBQBLOIFIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O/c1-13(2)17-11-25-26(21-18(22)5-4-6-19(21)23)20(17)12-27-16-8-7-15(10-24)14(3)9-16/h4-9,11,13H,10,12,24H2,1-3H3.
What are the key properties of [4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanamine?
[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]methanamine has a molecular weight of 404.34 g/mol, XLogP of 5.65, 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]-2-methylphenyl]methanamine is sourced from PubChem (CID 67527940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).