2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one

C11H10Cl2N2O — CID 170923995

IUPAC2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(Cc2ccc(Cl)cc2Cl)[nH]1
InChIInChI=1S/C11H10Cl2N2O/c1-7-4-11(16)15(14-7)6-8-2-3-9(12)5-10(8)13/h2-5,14H,6H2,1H3
InChIKeyAFBMUNHYYHYUPA-UHFFFAOYSA-N
MW257.12 g/mol
LogP2.84
Rot. Bonds2

About 2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one

2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 170923995) has the molecular formula C11H10Cl2N2O and a molecular weight of 257.12 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
PubChem CID170923995
Molecular FormulaC11H10Cl2N2O
Molecular Weight257.12 g/mol
Exact Mass256.02
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(Cc2ccc(Cl)cc2Cl)[nH]1
InChIInChI=1S/C11H10Cl2N2O/c1-7-4-11(16)15(14-7)6-8-2-3-9(12)5-10(8)13/h2-5,14H,6H2,1H3
InChIKeyAFBMUNHYYHYUPA-UHFFFAOYSA-N
XLogP2.84
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one (CID 170923995) is 2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one is Cc1cc(=O)n(Cc2ccc(Cl)cc2Cl)[nH]1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is AFBMUNHYYHYUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O/c1-7-4-11(16)15(14-7)6-8-2-3-9(12)5-10(8)13/h2-5,14H,6H2,1H3.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 257.12 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 170923995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).