2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one

C13H12ClN5O — CID 106715493

IUPAC2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
SMILESCn1cc(C2=NN(c3ccc(Cl)cc3N)C(=O)C2)cn1
InChIInChI=1S/C13H12ClN5O/c1-18-7-8(6-16-18)11-5-13(20)19(17-11)12-3-2-9(14)4-10(12)15/h2-4,6-7H,5,15H2,1H3
InChIKeyOHICIHLYECDSMK-UHFFFAOYSA-N
MW289.73 g/mol
LogP1.80
Rot. Bonds2

About 2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one

2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one (PubChem CID 106715493) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is 2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
PubChem CID106715493
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC Name2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
SMILESCn1cc(C2=NN(c3ccc(Cl)cc3N)C(=O)C2)cn1
InChIInChI=1S/C13H12ClN5O/c1-18-7-8(6-16-18)11-5-13(20)19(17-11)12-3-2-9(14)4-10(12)15/h2-4,6-7H,5,15H2,1H3
InChIKeyOHICIHLYECDSMK-UHFFFAOYSA-N
XLogP1.80
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714963
2-[(3-chlorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714994
5-(1-methylpyrazol-4-yl)-2-(4-methyl-2-pyridinyl)-4H-pyrazol-3-one
CID 106714976
2-(2,6-dimethylpyrimidin-4-yl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106715009
2-[(4-fluorophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714991
2-[(3-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714990
2-cycloheptyl-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714970
2-(3-methylbutyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714974
2-cyclohexyl-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714969
2-[(3-bromophenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714997
5-chloro-2-(4-methylpyrazol-1-yl)aniline
CID 19624514
N-(2-amino-4-chlorophenyl)-1-methylpyrazole-4-carboxamide
CID 28742303

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
The IUPAC name of 2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one (CID 106715493) is 2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
The canonical SMILES for 2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one is Cn1cc(C2=NN(c3ccc(Cl)cc3N)C(=O)C2)cn1.
What is the InChIKey of 2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
The InChIKey is OHICIHLYECDSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O/c1-18-7-8(6-16-18)11-5-13(20)19(17-11)12-3-2-9(14)4-10(12)15/h2-4,6-7H,5,15H2,1H3.
What are the key properties of 2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one?
2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one has a molecular weight of 289.73 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-chlorophenyl)-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one is sourced from PubChem (CID 106715493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).