4-amino-2-(4-chlorobenzoyl)-5-methyl-4H-pyrazol-3-one

C11H10ClN3O2 — CID 143880069

IUPAC4-amino-2-(4-chlorobenzoyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1N
InChIInChI=1S/C11H10ClN3O2/c1-6-9(13)11(17)15(14-6)10(16)7-2-4-8(12)5-3-7/h2-5,9H,13H2,1H3
InChIKeyMSCYMYABXAOJHS-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.03
Rot. Bonds1

About 4-amino-2-(4-chlorobenzoyl)-5-methyl-4H-pyrazol-3-one

4-amino-2-(4-chlorobenzoyl)-5-methyl-4H-pyrazol-3-one (PubChem CID 143880069) has the molecular formula C11H10ClN3O2 and a molecular weight of 251.67 g/mol. Its IUPAC name is 4-amino-2-(4-chlorobenzoyl)-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(4-chlorobenzoyl)-5-methyl-4H-pyrazol-3-one
PubChem CID143880069
Molecular FormulaC11H10ClN3O2
Molecular Weight251.67 g/mol
Exact Mass251.05
IUPAC Name4-amino-2-(4-chlorobenzoyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1N
InChIInChI=1S/C11H10ClN3O2/c1-6-9(13)11(17)15(14-6)10(16)7-2-4-8(12)5-3-7/h2-5,9H,13H2,1H3
InChIKeyMSCYMYABXAOJHS-UHFFFAOYSA-N
XLogP1.03
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-chlorobenzoyl)-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 4-amino-2-(4-chlorobenzoyl)-5-methyl-4H-pyrazol-3-one (CID 143880069) is 4-amino-2-(4-chlorobenzoyl)-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-amino-2-(4-chlorobenzoyl)-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 4-amino-2-(4-chlorobenzoyl)-5-methyl-4H-pyrazol-3-one is CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1N.
What is the InChIKey of 4-amino-2-(4-chlorobenzoyl)-5-methyl-4H-pyrazol-3-one?
The InChIKey is MSCYMYABXAOJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2/c1-6-9(13)11(17)15(14-6)10(16)7-2-4-8(12)5-3-7/h2-5,9H,13H2,1H3.
What are the key properties of 4-amino-2-(4-chlorobenzoyl)-5-methyl-4H-pyrazol-3-one?
4-amino-2-(4-chlorobenzoyl)-5-methyl-4H-pyrazol-3-one has a molecular weight of 251.67 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-chlorobenzoyl)-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 143880069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).