5-amino-2-(2,6-dichloro-4-methylphenyl)-4H-pyrazol-3-one

C10H9Cl2N3O — CID 101318528

IUPAC5-amino-2-(2,6-dichloro-4-methylphenyl)-4H-pyrazol-3-one
SMILESCc1cc(Cl)c(N2N=C(N)CC2=O)c(Cl)c1
InChIInChI=1S/C10H9Cl2N3O/c1-5-2-6(11)10(7(12)3-5)15-9(16)4-8(13)14-15/h2-3H,4H2,1H3,(H2,13,14)
InChIKeyQPYYMQHTZDAZRU-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.31
Rot. Bonds1

About 5-amino-2-(2,6-dichloro-4-methylphenyl)-4H-pyrazol-3-one

5-amino-2-(2,6-dichloro-4-methylphenyl)-4H-pyrazol-3-one (PubChem CID 101318528) has the molecular formula C10H9Cl2N3O and a molecular weight of 258.11 g/mol. Its IUPAC name is 5-amino-2-(2,6-dichloro-4-methylphenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-amino-2-(2,6-dichloro-4-methylphenyl)-4H-pyrazol-3-one
PubChem CID101318528
Molecular FormulaC10H9Cl2N3O
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name5-amino-2-(2,6-dichloro-4-methylphenyl)-4H-pyrazol-3-one
SMILESCc1cc(Cl)c(N2N=C(N)CC2=O)c(Cl)c1
InChIInChI=1S/C10H9Cl2N3O/c1-5-2-6(11)10(7(12)3-5)15-9(16)4-8(13)14-15/h2-3H,4H2,1H3,(H2,13,14)
InChIKeyQPYYMQHTZDAZRU-UHFFFAOYSA-N
XLogP2.31
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,6-dichloro-4-methylphenyl)-4H-pyrazol-3-one?
The IUPAC name of 5-amino-2-(2,6-dichloro-4-methylphenyl)-4H-pyrazol-3-one (CID 101318528) is 5-amino-2-(2,6-dichloro-4-methylphenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-amino-2-(2,6-dichloro-4-methylphenyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-amino-2-(2,6-dichloro-4-methylphenyl)-4H-pyrazol-3-one is Cc1cc(Cl)c(N2N=C(N)CC2=O)c(Cl)c1.
What is the InChIKey of 5-amino-2-(2,6-dichloro-4-methylphenyl)-4H-pyrazol-3-one?
The InChIKey is QPYYMQHTZDAZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3O/c1-5-2-6(11)10(7(12)3-5)15-9(16)4-8(13)14-15/h2-3H,4H2,1H3,(H2,13,14).
What are the key properties of 5-amino-2-(2,6-dichloro-4-methylphenyl)-4H-pyrazol-3-one?
5-amino-2-(2,6-dichloro-4-methylphenyl)-4H-pyrazol-3-one has a molecular weight of 258.11 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,6-dichloro-4-methylphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 101318528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).