2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic acid

C12H10Cl2N2O3 — CID 43150037

IUPAC2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic acid
SMILESCC1=NN(c2ccc(Cl)cc2Cl)C(=O)C1CC(=O)O
InChIInChI=1S/C12H10Cl2N2O3/c1-6-8(5-11(17)18)12(19)16(15-6)10-3-2-7(13)4-9(10)14/h2-4,8H,5H2,1H3,(H,17,18)
InChIKeyOUCPZASSXPBHIH-UHFFFAOYSA-N
MW301.13 g/mol
LogP2.81
Rot. Bonds3

About 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic acid

2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic acid (PubChem CID 43150037) has the molecular formula C12H10Cl2N2O3 and a molecular weight of 301.13 g/mol. Its IUPAC name is 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic acid
PubChem CID43150037
Molecular FormulaC12H10Cl2N2O3
Molecular Weight301.13 g/mol
Exact Mass300.01
IUPAC Name2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic acid
SMILESCC1=NN(c2ccc(Cl)cc2Cl)C(=O)C1CC(=O)O
InChIInChI=1S/C12H10Cl2N2O3/c1-6-8(5-11(17)18)12(19)16(15-6)10-3-2-7(13)4-9(10)14/h2-4,8H,5H2,1H3,(H,17,18)
InChIKeyOUCPZASSXPBHIH-UHFFFAOYSA-N
XLogP2.81
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic acid (CID 43150037) is 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic acid is CC1=NN(c2ccc(Cl)cc2Cl)C(=O)C1CC(=O)O.
What is the InChIKey of 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic acid?
The InChIKey is OUCPZASSXPBHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O3/c1-6-8(5-11(17)18)12(19)16(15-6)10-3-2-7(13)4-9(10)14/h2-4,8H,5H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic acid?
2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic acid has a molecular weight of 301.13 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetic acid is sourced from PubChem (CID 43150037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).