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

C13H14Cl2N2O — CID 21427490

IUPAC2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C(C)c2ccc(Cl)c(Cl)c2)c(=O)c1C
InChIInChI=1S/C13H14Cl2N2O/c1-7-8(2)16-17(13(7)18)9(3)10-4-5-11(14)12(15)6-10/h4-6,9,16H,1-3H3
InChIKeyROPNTXRAILZKBV-UHFFFAOYSA-N
MW285.17 g/mol
LogP3.71
Rot. Bonds2

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

2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethyl-1H-pyrazol-3-one (PubChem CID 21427490) has the molecular formula C13H14Cl2N2O and a molecular weight of 285.17 g/mol. Its IUPAC name is 2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethyl-1H-pyrazol-3-one
PubChem CID21427490
Molecular FormulaC13H14Cl2N2O
Molecular Weight285.17 g/mol
Exact Mass284.05
IUPAC Name2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C(C)c2ccc(Cl)c(Cl)c2)c(=O)c1C
InChIInChI=1S/C13H14Cl2N2O/c1-7-8(2)16-17(13(7)18)9(3)10-4-5-11(14)12(15)6-10/h4-6,9,16H,1-3H3
InChIKeyROPNTXRAILZKBV-UHFFFAOYSA-N
XLogP3.71
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethyl-1H-pyrazol-3-one (CID 21427490) is 2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethyl-1H-pyrazol-3-one is Cc1[nH]n(C(C)c2ccc(Cl)c(Cl)c2)c(=O)c1C.
What is the InChIKey of 2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethyl-1H-pyrazol-3-one?
The InChIKey is ROPNTXRAILZKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O/c1-7-8(2)16-17(13(7)18)9(3)10-4-5-11(14)12(15)6-10/h4-6,9,16H,1-3H3.
What are the key properties of 2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethyl-1H-pyrazol-3-one?
2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethyl-1H-pyrazol-3-one has a molecular weight of 285.17 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dichlorophenyl)ethyl]-4,5-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 21427490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).