2-(4-chlorophenyl)aniline;1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C18H15ClF3N3O2 — CID 171929428

IUPAC2-(4-chlorophenyl)aniline;1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C(F)(F)F)n1.Nc1ccccc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN.C6H5F3N2O2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14;1-11-2-3(5(12)13)4(10-11)6(7,8)9/h1-8H,14H2;2H,1H3,(H,12,13)
InChIKeyKJKWBAFMFCVOGC-UHFFFAOYSA-N
MW397.78 g/mol
LogP4.73
Rot. Bonds2

About 2-(4-chlorophenyl)aniline;1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid

2-(4-chlorophenyl)aniline;1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 171929428) has the molecular formula C18H15ClF3N3O2 and a molecular weight of 397.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)aniline;1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)aniline;1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID171929428
Molecular FormulaC18H15ClF3N3O2
Molecular Weight397.78 g/mol
Exact Mass397.08
IUPAC Name2-(4-chlorophenyl)aniline;1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(C(F)(F)F)n1.Nc1ccccc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN.C6H5F3N2O2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14;1-11-2-3(5(12)13)4(10-11)6(7,8)9/h1-8H,14H2;2H,1H3,(H,12,13)
InChIKeyKJKWBAFMFCVOGC-UHFFFAOYSA-N
XLogP4.73
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)aniline;1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)aniline;1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 171929428) is 2-(4-chlorophenyl)aniline;1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)aniline;1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)aniline;1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(C(F)(F)F)n1.Nc1ccccc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)aniline;1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is KJKWBAFMFCVOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN.C6H5F3N2O2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14;1-11-2-3(5(12)13)4(10-11)6(7,8)9/h1-8H,14H2;2H,1H3,(H,12,13).
What are the key properties of 2-(4-chlorophenyl)aniline;1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
2-(4-chlorophenyl)aniline;1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 397.78 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)aniline;1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 171929428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).