5-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one

C18H12Cl2FN3O2 — CID 58403770

IUPAC5-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2c(Cl)ccc(CC3=NN(C)C(=O)C3)c2F)c1
InChIInChI=1S/C18H12Cl2FN3O2/c1-22-12-6-11(19)7-14(8-12)26-18-15(20)4-3-10(17(18)21)5-13-9-16(25)24(2)23-13/h3-4,6-8H,5,9H2,2H3
InChIKeySZLVFEXTEBSYGT-UHFFFAOYSA-N
MW392.22 g/mol
LogP5.24
Rot. Bonds4

About 5-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one

5-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one (PubChem CID 58403770) has the molecular formula C18H12Cl2FN3O2 and a molecular weight of 392.22 g/mol. Its IUPAC name is 5-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one
PubChem CID58403770
Molecular FormulaC18H12Cl2FN3O2
Molecular Weight392.22 g/mol
Exact Mass391.03
IUPAC Name5-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one
SMILES[C-]#[N+]c1cc(Cl)cc(Oc2c(Cl)ccc(CC3=NN(C)C(=O)C3)c2F)c1
InChIInChI=1S/C18H12Cl2FN3O2/c1-22-12-6-11(19)7-14(8-12)26-18-15(20)4-3-10(17(18)21)5-13-9-16(25)24(2)23-13/h3-4,6-8H,5,9H2,2H3
InChIKeySZLVFEXTEBSYGT-UHFFFAOYSA-N
XLogP5.24
TPSA46.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.22
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one?
The IUPAC name of 5-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one (CID 58403770) is 5-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one?
The canonical SMILES for 5-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one is [C-]#[N+]c1cc(Cl)cc(Oc2c(Cl)ccc(CC3=NN(C)C(=O)C3)c2F)c1.
What is the InChIKey of 5-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one?
The InChIKey is SZLVFEXTEBSYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2FN3O2/c1-22-12-6-11(19)7-14(8-12)26-18-15(20)4-3-10(17(18)21)5-13-9-16(25)24(2)23-13/h3-4,6-8H,5,9H2,2H3.
What are the key properties of 5-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one?
5-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one has a molecular weight of 392.22 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 58403770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).