2-[1-(3-chloro-4-methylphenoxy)propan-2-yl]-4,5-diphenyl-1H-pyrazol-3-one

C25H23ClN2O2 — CID 22769234

IUPAC2-[1-(3-chloro-4-methylphenoxy)propan-2-yl]-4,5-diphenyl-1H-pyrazol-3-one
SMILESCc1ccc(OCC(C)n2[nH]c(-c3ccccc3)c(-c3ccccc3)c2=O)cc1Cl
InChIInChI=1S/C25H23ClN2O2/c1-17-13-14-21(15-22(17)26)30-16-18(2)28-25(29)23(19-9-5-3-6-10-19)24(27-28)20-11-7-4-8-12-20/h3-15,18,27H,16H2,1-2H3
InChIKeyBEZJJQIGZYWJQQ-UHFFFAOYSA-N
MW418.92 g/mol
LogP6.11
Rot. Bonds6

About 2-[1-(3-chloro-4-methylphenoxy)propan-2-yl]-4,5-diphenyl-1H-pyrazol-3-one

2-[1-(3-chloro-4-methylphenoxy)propan-2-yl]-4,5-diphenyl-1H-pyrazol-3-one (PubChem CID 22769234) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methylphenoxy)propan-2-yl]-4,5-diphenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methylphenoxy)propan-2-yl]-4,5-diphenyl-1H-pyrazol-3-one
PubChem CID22769234
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC Name2-[1-(3-chloro-4-methylphenoxy)propan-2-yl]-4,5-diphenyl-1H-pyrazol-3-one
SMILESCc1ccc(OCC(C)n2[nH]c(-c3ccccc3)c(-c3ccccc3)c2=O)cc1Cl
InChIInChI=1S/C25H23ClN2O2/c1-17-13-14-21(15-22(17)26)30-16-18(2)28-25(29)23(19-9-5-3-6-10-19)24(27-28)20-11-7-4-8-12-20/h3-15,18,27H,16H2,1-2H3
InChIKeyBEZJJQIGZYWJQQ-UHFFFAOYSA-N
XLogP6.11
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methylphenoxy)propan-2-yl]-4,5-diphenyl-1H-pyrazol-3-one?
The IUPAC name of 2-[1-(3-chloro-4-methylphenoxy)propan-2-yl]-4,5-diphenyl-1H-pyrazol-3-one (CID 22769234) is 2-[1-(3-chloro-4-methylphenoxy)propan-2-yl]-4,5-diphenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[1-(3-chloro-4-methylphenoxy)propan-2-yl]-4,5-diphenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[1-(3-chloro-4-methylphenoxy)propan-2-yl]-4,5-diphenyl-1H-pyrazol-3-one is Cc1ccc(OCC(C)n2[nH]c(-c3ccccc3)c(-c3ccccc3)c2=O)cc1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-methylphenoxy)propan-2-yl]-4,5-diphenyl-1H-pyrazol-3-one?
The InChIKey is BEZJJQIGZYWJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-17-13-14-21(15-22(17)26)30-16-18(2)28-25(29)23(19-9-5-3-6-10-19)24(27-28)20-11-7-4-8-12-20/h3-15,18,27H,16H2,1-2H3.
What are the key properties of 2-[1-(3-chloro-4-methylphenoxy)propan-2-yl]-4,5-diphenyl-1H-pyrazol-3-one?
2-[1-(3-chloro-4-methylphenoxy)propan-2-yl]-4,5-diphenyl-1H-pyrazol-3-one has a molecular weight of 418.92 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methylphenoxy)propan-2-yl]-4,5-diphenyl-1H-pyrazol-3-one is sourced from PubChem (CID 22769234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).