3-[[4-chloro-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]methyl]-1,4-dihydropyrazol-5-one

C18H11ClF3N3O2 — CID 58403766

IUPAC3-[[4-chloro-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]methyl]-1,4-dihydropyrazol-5-one
SMILES[C-]#[N+]c1cc(Oc2c(Cl)ccc(CC3=NNC(=O)C3)c2F)cc(C(F)F)c1
InChIInChI=1S/C18H11ClF3N3O2/c1-23-11-5-10(18(21)22)6-13(7-11)27-17-14(19)3-2-9(16(17)20)4-12-8-15(26)25-24-12/h2-3,5-7,18H,4,8H2,(H,25,26)
InChIKeyHTOFAWACYHGCJM-UHFFFAOYSA-N
MW393.75 g/mol
LogP5.18
Rot. Bonds5

About 3-[[4-chloro-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]methyl]-1,4-dihydropyrazol-5-one

3-[[4-chloro-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]methyl]-1,4-dihydropyrazol-5-one (PubChem CID 58403766) has the molecular formula C18H11ClF3N3O2 and a molecular weight of 393.75 g/mol. Its IUPAC name is 3-[[4-chloro-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]methyl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-[[4-chloro-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]methyl]-1,4-dihydropyrazol-5-one
PubChem CID58403766
Molecular FormulaC18H11ClF3N3O2
Molecular Weight393.75 g/mol
Exact Mass393.05
IUPAC Name3-[[4-chloro-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]methyl]-1,4-dihydropyrazol-5-one
SMILES[C-]#[N+]c1cc(Oc2c(Cl)ccc(CC3=NNC(=O)C3)c2F)cc(C(F)F)c1
InChIInChI=1S/C18H11ClF3N3O2/c1-23-11-5-10(18(21)22)6-13(7-11)27-17-14(19)3-2-9(16(17)20)4-12-8-15(26)25-24-12/h2-3,5-7,18H,4,8H2,(H,25,26)
InChIKeyHTOFAWACYHGCJM-UHFFFAOYSA-N
XLogP5.18
TPSA55.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.75
LogP ≤ 55.18
H-Bond Donors ≤ 51
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 3-[[4-chloro-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]methyl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-[[4-chloro-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]methyl]-1,4-dihydropyrazol-5-one (CID 58403766) is 3-[[4-chloro-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]methyl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-[[4-chloro-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]methyl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-[[4-chloro-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]methyl]-1,4-dihydropyrazol-5-one is [C-]#[N+]c1cc(Oc2c(Cl)ccc(CC3=NNC(=O)C3)c2F)cc(C(F)F)c1.
What is the InChIKey of 3-[[4-chloro-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]methyl]-1,4-dihydropyrazol-5-one?
The InChIKey is HTOFAWACYHGCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O2/c1-23-11-5-10(18(21)22)6-13(7-11)27-17-14(19)3-2-9(16(17)20)4-12-8-15(26)25-24-12/h2-3,5-7,18H,4,8H2,(H,25,26).
What are the key properties of 3-[[4-chloro-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]methyl]-1,4-dihydropyrazol-5-one?
3-[[4-chloro-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]methyl]-1,4-dihydropyrazol-5-one has a molecular weight of 393.75 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-3-[3-(difluoromethyl)-5-isocyanophenoxy]-2-fluorophenyl]methyl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 58403766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).