5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole

C20H19BrCl2N2O — CID 67527777

IUPAC5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1Br
InChIInChI=1S/C20H19BrCl2N2O/c1-12(2)15-10-24-25(20-17(22)5-4-6-18(20)23)19(15)11-26-14-7-8-16(21)13(3)9-14/h4-10,12H,11H2,1-3H3
InChIKeyRRJSTQXZWGRQKT-UHFFFAOYSA-N
MW454.20 g/mol
LogP6.95
Rot. Bonds5

About 5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole

5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole (PubChem CID 67527777) has the molecular formula C20H19BrCl2N2O and a molecular weight of 454.20 g/mol. Its IUPAC name is 5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole
PubChem CID67527777
Molecular FormulaC20H19BrCl2N2O
Molecular Weight454.20 g/mol
Exact Mass452.01
IUPAC Name5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1Br
InChIInChI=1S/C20H19BrCl2N2O/c1-12(2)15-10-24-25(20-17(22)5-4-6-18(20)23)19(15)11-26-14-7-8-16(21)13(3)9-14/h4-10,12H,11H2,1-3H3
InChIKeyRRJSTQXZWGRQKT-UHFFFAOYSA-N
XLogP6.95
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.20
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole?
The IUPAC name of 5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole (CID 67527777) is 5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole.
What is the SMILES notation for 5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole?
The canonical SMILES for 5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole is Cc1cc(OCc2c(C(C)C)cnn2-c2c(Cl)cccc2Cl)ccc1Br.
What is the InChIKey of 5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole?
The InChIKey is RRJSTQXZWGRQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrCl2N2O/c1-12(2)15-10-24-25(20-17(22)5-4-6-18(20)23)19(15)11-26-14-7-8-16(21)13(3)9-14/h4-10,12H,11H2,1-3H3.
What are the key properties of 5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole?
5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole has a molecular weight of 454.20 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-methylphenoxy)methyl]-1-(2,6-dichlorophenyl)-4-propan-2-ylpyrazole is sourced from PubChem (CID 67527777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).