3-methyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-one

C10H7Cl3N2O — CID 139618917

IUPAC3-methyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-one
SMILESCc1cc(=O)[nH]n1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H7Cl3N2O/c1-5-2-9(16)14-15(5)10-7(12)3-6(11)4-8(10)13/h2-4H,1H3,(H,14,16)
InChIKeyBFEIGMYYRSDCSD-UHFFFAOYSA-N
MW277.54 g/mol
LogP3.43
Rot. Bonds1

About 3-methyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-one

3-methyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-one (PubChem CID 139618917) has the molecular formula C10H7Cl3N2O and a molecular weight of 277.54 g/mol. Its IUPAC name is 3-methyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-methyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-one
PubChem CID139618917
Molecular FormulaC10H7Cl3N2O
Molecular Weight277.54 g/mol
Exact Mass275.96
IUPAC Name3-methyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-one
SMILESCc1cc(=O)[nH]n1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H7Cl3N2O/c1-5-2-9(16)14-15(5)10-7(12)3-6(11)4-8(10)13/h2-4H,1H3,(H,14,16)
InChIKeyBFEIGMYYRSDCSD-UHFFFAOYSA-N
XLogP3.43
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.54
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-one?
The IUPAC name of 3-methyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-one (CID 139618917) is 3-methyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-one.
What is the SMILES notation for 3-methyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-one?
The canonical SMILES for 3-methyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-one is Cc1cc(=O)[nH]n1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 3-methyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-one?
The InChIKey is BFEIGMYYRSDCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl3N2O/c1-5-2-9(16)14-15(5)10-7(12)3-6(11)4-8(10)13/h2-4H,1H3,(H,14,16).
What are the key properties of 3-methyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-one?
3-methyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-one has a molecular weight of 277.54 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-one is sourced from PubChem (CID 139618917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).