2-[5-[(4-bromophenoxy)methyl]-1-(2,6-dichlorophenyl)pyrazol-3-yl]propan-2-ol

C19H17BrCl2N2O2 — CID 57458237

IUPAC2-[5-[(4-bromophenoxy)methyl]-1-(2,6-dichlorophenyl)pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1cc(COc2ccc(Br)cc2)n(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C19H17BrCl2N2O2/c1-19(2,25)17-10-13(11-26-14-8-6-12(20)7-9-14)24(23-17)18-15(21)4-3-5-16(18)22/h3-10,25H,11H2,1-2H3
InChIKeyNPLKXBJKBWDPPG-UHFFFAOYSA-N
MW456.17 g/mol
LogP5.75
Rot. Bonds5

About 2-[5-[(4-bromophenoxy)methyl]-1-(2,6-dichlorophenyl)pyrazol-3-yl]propan-2-ol

2-[5-[(4-bromophenoxy)methyl]-1-(2,6-dichlorophenyl)pyrazol-3-yl]propan-2-ol (PubChem CID 57458237) has the molecular formula C19H17BrCl2N2O2 and a molecular weight of 456.17 g/mol. Its IUPAC name is 2-[5-[(4-bromophenoxy)methyl]-1-(2,6-dichlorophenyl)pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[(4-bromophenoxy)methyl]-1-(2,6-dichlorophenyl)pyrazol-3-yl]propan-2-ol
PubChem CID57458237
Molecular FormulaC19H17BrCl2N2O2
Molecular Weight456.17 g/mol
Exact Mass453.99
IUPAC Name2-[5-[(4-bromophenoxy)methyl]-1-(2,6-dichlorophenyl)pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1cc(COc2ccc(Br)cc2)n(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C19H17BrCl2N2O2/c1-19(2,25)17-10-13(11-26-14-8-6-12(20)7-9-14)24(23-17)18-15(21)4-3-5-16(18)22/h3-10,25H,11H2,1-2H3
InChIKeyNPLKXBJKBWDPPG-UHFFFAOYSA-N
XLogP5.75
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.17
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-bromophenoxy)methyl]-1-(2,6-dichlorophenyl)pyrazol-3-yl]propan-2-ol?
The IUPAC name of 2-[5-[(4-bromophenoxy)methyl]-1-(2,6-dichlorophenyl)pyrazol-3-yl]propan-2-ol (CID 57458237) is 2-[5-[(4-bromophenoxy)methyl]-1-(2,6-dichlorophenyl)pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[(4-bromophenoxy)methyl]-1-(2,6-dichlorophenyl)pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[5-[(4-bromophenoxy)methyl]-1-(2,6-dichlorophenyl)pyrazol-3-yl]propan-2-ol is CC(C)(O)c1cc(COc2ccc(Br)cc2)n(-c2c(Cl)cccc2Cl)n1.
What is the InChIKey of 2-[5-[(4-bromophenoxy)methyl]-1-(2,6-dichlorophenyl)pyrazol-3-yl]propan-2-ol?
The InChIKey is NPLKXBJKBWDPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrCl2N2O2/c1-19(2,25)17-10-13(11-26-14-8-6-12(20)7-9-14)24(23-17)18-15(21)4-3-5-16(18)22/h3-10,25H,11H2,1-2H3.
What are the key properties of 2-[5-[(4-bromophenoxy)methyl]-1-(2,6-dichlorophenyl)pyrazol-3-yl]propan-2-ol?
2-[5-[(4-bromophenoxy)methyl]-1-(2,6-dichlorophenyl)pyrazol-3-yl]propan-2-ol has a molecular weight of 456.17 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-bromophenoxy)methyl]-1-(2,6-dichlorophenyl)pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 57458237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).