1-(2,4-dichlorophenyl)propan-2-yl-propan-2-yloxyazanide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid

C18H22Cl2F2N3O3- — CID 162194977

IUPAC1-(2,4-dichlorophenyl)propan-2-yl-propan-2-yloxyazanide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCC(Cc1ccc(Cl)cc1Cl)[N-]OC(C)C.Cn1cc(C(=O)O)c(C(F)F)n1
InChIInChI=1S/C12H16Cl2NO.C6H6F2N2O2/c1-8(2)16-15-9(3)6-10-4-5-11(13)7-12(10)14;1-10-2-3(6(11)12)4(9-10)5(7)8/h4-5,7-9H,6H2,1-3H3;2,5H,1H3,(H,11,12)/q-1;
InChIKeyZQUXTHHVDBBOJN-UHFFFAOYSA-N
MW437.29 g/mol
LogP5.69
Rot. Bonds7

About 1-(2,4-dichlorophenyl)propan-2-yl-propan-2-yloxyazanide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid

1-(2,4-dichlorophenyl)propan-2-yl-propan-2-yloxyazanide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid (PubChem CID 162194977) has the molecular formula C18H22Cl2F2N3O3- and a molecular weight of 437.29 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)propan-2-yl-propan-2-yloxyazanide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)propan-2-yl-propan-2-yloxyazanide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
PubChem CID162194977
Molecular FormulaC18H22Cl2F2N3O3-
Molecular Weight437.29 g/mol
Exact Mass436.10
IUPAC Name1-(2,4-dichlorophenyl)propan-2-yl-propan-2-yloxyazanide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCC(Cc1ccc(Cl)cc1Cl)[N-]OC(C)C.Cn1cc(C(=O)O)c(C(F)F)n1
InChIInChI=1S/C12H16Cl2NO.C6H6F2N2O2/c1-8(2)16-15-9(3)6-10-4-5-11(13)7-12(10)14;1-10-2-3(6(11)12)4(9-10)5(7)8/h4-5,7-9H,6H2,1-3H3;2,5H,1H3,(H,11,12)/q-1;
InChIKeyZQUXTHHVDBBOJN-UHFFFAOYSA-N
XLogP5.69
TPSA78.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.29
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)propan-2-yl-propan-2-yloxyazanide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(2,4-dichlorophenyl)propan-2-yl-propan-2-yloxyazanide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid (CID 162194977) is 1-(2,4-dichlorophenyl)propan-2-yl-propan-2-yloxyazanide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,4-dichlorophenyl)propan-2-yl-propan-2-yloxyazanide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2,4-dichlorophenyl)propan-2-yl-propan-2-yloxyazanide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid is CC(Cc1ccc(Cl)cc1Cl)[N-]OC(C)C.Cn1cc(C(=O)O)c(C(F)F)n1.
What is the InChIKey of 1-(2,4-dichlorophenyl)propan-2-yl-propan-2-yloxyazanide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid?
The InChIKey is ZQUXTHHVDBBOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2NO.C6H6F2N2O2/c1-8(2)16-15-9(3)6-10-4-5-11(13)7-12(10)14;1-10-2-3(6(11)12)4(9-10)5(7)8/h4-5,7-9H,6H2,1-3H3;2,5H,1H3,(H,11,12)/q-1;.
What are the key properties of 1-(2,4-dichlorophenyl)propan-2-yl-propan-2-yloxyazanide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid?
1-(2,4-dichlorophenyl)propan-2-yl-propan-2-yloxyazanide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid has a molecular weight of 437.29 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)propan-2-yl-propan-2-yloxyazanide;3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 162194977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).