4-[2-(3-chloro-5-methylphenyl)acetyl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one

C20H17ClF2N2O3 — CID 167611267

IUPAC4-[2-(3-chloro-5-methylphenyl)acetyl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C(=O)Cc1cc(C)cc(Cl)c1
InChIInChI=1S/C20H17ClF2N2O3/c1-11-7-13(9-14(21)8-11)10-17(26)18-12(2)24-25(19(18)27)15-3-5-16(6-4-15)28-20(22)23/h3-9,18,20H,10H2,1-2H3
InChIKeyLBXOVDWNHNWDAP-UHFFFAOYSA-N
MW406.82 g/mol
LogP4.40
Rot. Bonds6

About 4-[2-(3-chloro-5-methylphenyl)acetyl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one

4-[2-(3-chloro-5-methylphenyl)acetyl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 167611267) has the molecular formula C20H17ClF2N2O3 and a molecular weight of 406.82 g/mol. Its IUPAC name is 4-[2-(3-chloro-5-methylphenyl)acetyl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-(3-chloro-5-methylphenyl)acetyl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one
PubChem CID167611267
Molecular FormulaC20H17ClF2N2O3
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Name4-[2-(3-chloro-5-methylphenyl)acetyl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C(=O)Cc1cc(C)cc(Cl)c1
InChIInChI=1S/C20H17ClF2N2O3/c1-11-7-13(9-14(21)8-11)10-17(26)18-12(2)24-25(19(18)27)15-3-5-16(6-4-15)28-20(22)23/h3-9,18,20H,10H2,1-2H3
InChIKeyLBXOVDWNHNWDAP-UHFFFAOYSA-N
XLogP4.40
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-5-methylphenyl)acetyl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 4-[2-(3-chloro-5-methylphenyl)acetyl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one (CID 167611267) is 4-[2-(3-chloro-5-methylphenyl)acetyl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-[2-(3-chloro-5-methylphenyl)acetyl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 4-[2-(3-chloro-5-methylphenyl)acetyl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C(=O)Cc1cc(C)cc(Cl)c1.
What is the InChIKey of 4-[2-(3-chloro-5-methylphenyl)acetyl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is LBXOVDWNHNWDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O3/c1-11-7-13(9-14(21)8-11)10-17(26)18-12(2)24-25(19(18)27)15-3-5-16(6-4-15)28-20(22)23/h3-9,18,20H,10H2,1-2H3.
What are the key properties of 4-[2-(3-chloro-5-methylphenyl)acetyl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one?
4-[2-(3-chloro-5-methylphenyl)acetyl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 406.82 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-5-methylphenyl)acetyl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 167611267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).