(4R)-4-(2,4-dichlorophenoxy)-3-methyl-1,4-dihydropyrazol-5-one

C10H8Cl2N2O2 — CID 697883

IUPAC(4R)-4-(2,4-dichlorophenoxy)-3-methyl-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)[C@@H]1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H8Cl2N2O2/c1-5-9(10(15)14-13-5)16-8-3-2-6(11)4-7(8)12/h2-4,9H,1H3,(H,14,15)/t9-/m1/s1
InChIKeyAEFIPCCALRQVBQ-SECBINFHSA-N
MW259.09 g/mol
LogP2.25
Rot. Bonds2

About (4R)-4-(2,4-dichlorophenoxy)-3-methyl-1,4-dihydropyrazol-5-one

(4R)-4-(2,4-dichlorophenoxy)-3-methyl-1,4-dihydropyrazol-5-one (PubChem CID 697883) has the molecular formula C10H8Cl2N2O2 and a molecular weight of 259.09 g/mol. Its IUPAC name is (4R)-4-(2,4-dichlorophenoxy)-3-methyl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name(4R)-4-(2,4-dichlorophenoxy)-3-methyl-1,4-dihydropyrazol-5-one
PubChem CID697883
Molecular FormulaC10H8Cl2N2O2
Molecular Weight259.09 g/mol
Exact Mass258.00
IUPAC Name(4R)-4-(2,4-dichlorophenoxy)-3-methyl-1,4-dihydropyrazol-5-one
SMILESCC1=NNC(=O)[C@@H]1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H8Cl2N2O2/c1-5-9(10(15)14-13-5)16-8-3-2-6(11)4-7(8)12/h2-4,9H,1H3,(H,14,15)/t9-/m1/s1
InChIKeyAEFIPCCALRQVBQ-SECBINFHSA-N
XLogP2.25
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.09
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,4-dichlorophenoxy)-3-methyl-1,4-dihydropyrazol-5-one?
The IUPAC name of (4R)-4-(2,4-dichlorophenoxy)-3-methyl-1,4-dihydropyrazol-5-one (CID 697883) is (4R)-4-(2,4-dichlorophenoxy)-3-methyl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for (4R)-4-(2,4-dichlorophenoxy)-3-methyl-1,4-dihydropyrazol-5-one?
The canonical SMILES for (4R)-4-(2,4-dichlorophenoxy)-3-methyl-1,4-dihydropyrazol-5-one is CC1=NNC(=O)[C@@H]1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of (4R)-4-(2,4-dichlorophenoxy)-3-methyl-1,4-dihydropyrazol-5-one?
The InChIKey is AEFIPCCALRQVBQ-SECBINFHSA-N. The full InChI is InChI=1S/C10H8Cl2N2O2/c1-5-9(10(15)14-13-5)16-8-3-2-6(11)4-7(8)12/h2-4,9H,1H3,(H,14,15)/t9-/m1/s1.
What are the key properties of (4R)-4-(2,4-dichlorophenoxy)-3-methyl-1,4-dihydropyrazol-5-one?
(4R)-4-(2,4-dichlorophenoxy)-3-methyl-1,4-dihydropyrazol-5-one has a molecular weight of 259.09 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,4-dichlorophenoxy)-3-methyl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 697883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).