2-(2-amino-4-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one

C13H16ClN3O — CID 62914762

IUPAC2-(2-amino-4-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2N)C(=O)C1C(C)C
InChIInChI=1S/C13H16ClN3O/c1-7(2)12-8(3)16-17(13(12)18)11-5-4-9(14)6-10(11)15/h4-7,12H,15H2,1-3H3
InChIKeyICHXEWGSLGLVMN-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.92
Rot. Bonds2

About 2-(2-amino-4-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one

2-(2-amino-4-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one (PubChem CID 62914762) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 2-(2-amino-4-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-amino-4-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one
PubChem CID62914762
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name2-(2-amino-4-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)cc2N)C(=O)C1C(C)C
InChIInChI=1S/C13H16ClN3O/c1-7(2)12-8(3)16-17(13(12)18)11-5-4-9(14)6-10(11)15/h4-7,12H,15H2,1-3H3
InChIKeyICHXEWGSLGLVMN-UHFFFAOYSA-N
XLogP2.92
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one
CID 62913282
2-(2-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one;2-(2-chlorophenyl)-4-propan-2-yl-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 160575452
2-(5-amino-3-pyridinyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one
CID 165438239
5-methyl-2-(4-methyl-2-pyridinyl)-4-propan-2-yl-4H-pyrazol-3-one
CID 62914024
5-methyl-4-propan-2-yl-2-pyrimidin-2-yl-4H-pyrazol-3-one
CID 62916033
(4S)-4-[(2-chlorophenyl)-[(4S)-1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one
CID 27042948
2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106715493
5-chloro-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]aniline
CID 28605520
2-(4-chlorophenyl)-4-[[1-(4-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
CID 5128089
5-chloro-2-(4-methylpyrazol-1-yl)aniline
CID 19624514
5-chloro-2-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 114543007
(4R)-4-[(R)-(2,4-dichlorophenyl)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 27862163

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one?
The IUPAC name of 2-(2-amino-4-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one (CID 62914762) is 2-(2-amino-4-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(2-amino-4-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one?
The canonical SMILES for 2-(2-amino-4-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one is CC1=NN(c2ccc(Cl)cc2N)C(=O)C1C(C)C.
What is the InChIKey of 2-(2-amino-4-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one?
The InChIKey is ICHXEWGSLGLVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-7(2)12-8(3)16-17(13(12)18)11-5-4-9(14)6-10(11)15/h4-7,12H,15H2,1-3H3.
What are the key properties of 2-(2-amino-4-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one?
2-(2-amino-4-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one has a molecular weight of 265.74 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-chlorophenyl)-5-methyl-4-propan-2-yl-4H-pyrazol-3-one is sourced from PubChem (CID 62914762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).