4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

C17H9Cl2F3N4O3 — CID 3383605

IUPAC4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(/C=N/c2ccc(Cl)c(Cl)c2)c(C(F)(F)F)[nH]n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H9Cl2F3N4O3/c18-13-6-1-9(7-14(13)19)23-8-12-15(17(20,21)22)24-25(16(12)27)10-2-4-11(5-3-10)26(28)29/h1-8,24H/b23-8+
InChIKeyPRAOZOKWBAKTQX-LIMNOBDPSA-N
MW445.18 g/mol
LogP5.15
Rot. Bonds4

About 4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one

4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 3383605) has the molecular formula C17H9Cl2F3N4O3 and a molecular weight of 445.18 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID3383605
Molecular FormulaC17H9Cl2F3N4O3
Molecular Weight445.18 g/mol
Exact Mass444.00
IUPAC Name4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1c(/C=N/c2ccc(Cl)c(Cl)c2)c(C(F)(F)F)[nH]n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H9Cl2F3N4O3/c18-13-6-1-9(7-14(13)19)23-8-12-15(17(20,21)22)24-25(16(12)27)10-2-4-11(5-3-10)26(28)29/h1-8,24H/b23-8+
InChIKeyPRAOZOKWBAKTQX-LIMNOBDPSA-N
XLogP5.15
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.18
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 3383605) is 4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1c(/C=N/c2ccc(Cl)c(Cl)c2)c(C(F)(F)F)[nH]n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is PRAOZOKWBAKTQX-LIMNOBDPSA-N. The full InChI is InChI=1S/C17H9Cl2F3N4O3/c18-13-6-1-9(7-14(13)19)23-8-12-15(17(20,21)22)24-25(16(12)27)10-2-4-11(5-3-10)26(28)29/h1-8,24H/b23-8+.
What are the key properties of 4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 445.18 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)iminomethyl]-2-(4-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 3383605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).