2-(4-chlorophenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-1H-pyrazol-3-one

C18H14ClF2N3O2 — CID 1478317

IUPAC2-(4-chlorophenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-1H-pyrazol-3-one
SMILESCCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1ccc(F)cc1F
InChIInChI=1S/C18H14ClF2N3O2/c1-2-26-17-14(10-22-16-8-5-12(20)9-15(16)21)18(25)24(23-17)13-6-3-11(19)4-7-13/h3-10,23H,2H2,1H3/b22-10+
InChIKeyHVEQOILTHGGGSU-LSHDLFTRSA-N
MW377.78 g/mol
LogP4.25
Rot. Bonds5

About 2-(4-chlorophenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-1H-pyrazol-3-one

2-(4-chlorophenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-1H-pyrazol-3-one (PubChem CID 1478317) has the molecular formula C18H14ClF2N3O2 and a molecular weight of 377.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-1H-pyrazol-3-one
PubChem CID1478317
Molecular FormulaC18H14ClF2N3O2
Molecular Weight377.78 g/mol
Exact Mass377.07
IUPAC Name2-(4-chlorophenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-1H-pyrazol-3-one
SMILESCCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1ccc(F)cc1F
InChIInChI=1S/C18H14ClF2N3O2/c1-2-26-17-14(10-22-16-8-5-12(20)9-15(16)21)18(25)24(23-17)13-6-3-11(19)4-7-13/h3-10,23H,2H2,1H3/b22-10+
InChIKeyHVEQOILTHGGGSU-LSHDLFTRSA-N
XLogP4.25
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-1H-pyrazol-3-one (CID 1478317) is 2-(4-chlorophenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-1H-pyrazol-3-one is CCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/c1ccc(F)cc1F.
What is the InChIKey of 2-(4-chlorophenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-1H-pyrazol-3-one?
The InChIKey is HVEQOILTHGGGSU-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H14ClF2N3O2/c1-2-26-17-14(10-22-16-8-5-12(20)9-15(16)21)18(25)24(23-17)13-6-3-11(19)4-7-13/h3-10,23H,2H2,1H3/b22-10+.
What are the key properties of 2-(4-chlorophenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-1H-pyrazol-3-one?
2-(4-chlorophenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-1H-pyrazol-3-one has a molecular weight of 377.78 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[(2,4-difluorophenyl)iminomethyl]-5-ethoxy-1H-pyrazol-3-one is sourced from PubChem (CID 1478317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).