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

C23H26BrCl2N3O — CID 67527898

IUPAC3-bromo-1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-1-amine
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1C(N)CCBr
InChIInChI=1S/C23H26BrCl2N3O/c1-14(2)18-12-28-29(23-19(25)5-4-6-20(23)26)22(18)13-30-16-7-8-17(15(3)11-16)21(27)9-10-24/h4-8,11-12,14,21H,9-10,13,27H2,1-3H3
InChIKeyCGJNTQSGJXCFPC-UHFFFAOYSA-N
MW511.29 g/mol
LogP6.97
Rot. Bonds8

About 3-bromo-1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-1-amine

3-bromo-1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-1-amine (PubChem CID 67527898) has the molecular formula C23H26BrCl2N3O and a molecular weight of 511.29 g/mol. Its IUPAC name is 3-bromo-1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-1-amine.

Molecular Properties

Compound Name3-bromo-1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-1-amine
PubChem CID67527898
Molecular FormulaC23H26BrCl2N3O
Molecular Weight511.29 g/mol
Exact Mass509.06
IUPAC Name3-bromo-1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-1-amine
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1C(N)CCBr
InChIInChI=1S/C23H26BrCl2N3O/c1-14(2)18-12-28-29(23-19(25)5-4-6-20(23)26)22(18)13-30-16-7-8-17(15(3)11-16)21(27)9-10-24/h4-8,11-12,14,21H,9-10,13,27H2,1-3H3
InChIKeyCGJNTQSGJXCFPC-UHFFFAOYSA-N
XLogP6.97
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.29
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-1-amine?
The IUPAC name of 3-bromo-1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-1-amine (CID 67527898) is 3-bromo-1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-1-amine.
What is the SMILES notation for 3-bromo-1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-1-amine?
The canonical SMILES for 3-bromo-1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-1-amine is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1C(N)CCBr.
What is the InChIKey of 3-bromo-1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-1-amine?
The InChIKey is CGJNTQSGJXCFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrCl2N3O/c1-14(2)18-12-28-29(23-19(25)5-4-6-20(23)26)22(18)13-30-16-7-8-17(15(3)11-16)21(27)9-10-24/h4-8,11-12,14,21H,9-10,13,27H2,1-3H3.
What are the key properties of 3-bromo-1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-1-amine?
3-bromo-1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-1-amine has a molecular weight of 511.29 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-[[1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazol-5-yl]methoxy]-2-methylphenyl]propan-1-amine is sourced from PubChem (CID 67527898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).