4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline

C11H10F3N3O — CID 10682561

IUPAC4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCOc1cc(C(F)(F)F)nn1-c1ccc(N)cc1
InChIInChI=1S/C11H10F3N3O/c1-18-10-6-9(11(12,13)14)16-17(10)8-4-2-7(15)3-5-8/h2-6H,15H2,1H3
InChIKeyHCKIIZZPSIMTPD-UHFFFAOYSA-N
MW257.22 g/mol
LogP2.48
Rot. Bonds2

About 4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline

4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 10682561) has the molecular formula C11H10F3N3O and a molecular weight of 257.22 g/mol. Its IUPAC name is 4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Name4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID10682561
Molecular FormulaC11H10F3N3O
Molecular Weight257.22 g/mol
Exact Mass257.08
IUPAC Name4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCOc1cc(C(F)(F)F)nn1-c1ccc(N)cc1
InChIInChI=1S/C11H10F3N3O/c1-18-10-6-9(11(12,13)14)16-17(10)8-4-2-7(15)3-5-8/h2-6H,15H2,1H3
InChIKeyHCKIIZZPSIMTPD-UHFFFAOYSA-N
XLogP2.48
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Pyrolan
CID 6888
1-(4-chlorophenyl)-5-methoxy-3-methyl-1H-pyrazole
CID 2318102
5-Ethoxy-3-methyl-1-phenylpyrazole
CID 555100
Pyrazole, 5-(2-(dimethylamino)ethoxy)-3-methyl-1-phenyl-
CID 199978
Pyrazole, 5-(2,3-epoxypropoxy)-3-methyl-1-phenyl-
CID 203735
Flupyrazofos
CID 11211184
1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl N-(4-fluorophenyl)carbamate
CID 1480839
5-Methoxy-3-methyl-1-phenyl-1H-pyrazole
CID 13434128
1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl N-phenylcarbamate
CID 1476826
Ethanol, 2-(3-methyl-1-phenyl-5-pyrazolyloxy)-
CID 21469
Pyrazole, 5-(2-chloroethoxy)-3-methyl-1-phenyl-
CID 199977
Propanol, 3-(3-methyl-1-phenyl-5-pyrazolyloxy)-
CID 203731

Frequently Asked Questions

What is the IUPAC name of 4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of 4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline (CID 10682561) is 4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for 4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for 4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline is COc1cc(C(F)(F)F)nn1-c1ccc(N)cc1.
What is the InChIKey of 4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is HCKIIZZPSIMTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O/c1-18-10-6-9(11(12,13)14)16-17(10)8-4-2-7(15)3-5-8/h2-6H,15H2,1H3.
What are the key properties of 4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline?
4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 257.22 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methoxy-3-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 10682561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).